![(3-{(E)-[1-(4-fluorophenyl)-4-hydroxy-2,6-dioxo-1,6-dihydropyrimidin-5(2H)-ylidene]methyl}-1H-indol-1-yl)acetonitrile structure](/static/products/472/472989-37-0.png)
(3-{(E)-[1-(4-fluorophenyl)-4-hydroxy-2,6-dioxo-1,6-dihydropyrimidin-5(2H)-ylidene]methyl}-1H-indol-1-yl)acetonitrile
TL;DR: (3-{(E)-[1-(4-fluorophenyl)-4-hydroxy-2,6-dioxo-1,6-dihydropyrimidin-5(2H)-ylidene]methyl}-1H-indol-1-yl)acetonitrile (CAS 472989-37-0) is a chemical compound with molecular formula C21H13FN4O3 and molecular weight 388.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[3-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetonitrile
Also Known As: (3-{(E)-[1-(4-fluorophenyl)-4-hydroxy-2,6-dioxo-1,6-dihydropyrimidin-5(2H)-ylidene]methyl}-1H-indol-1-yl)acetonitrile, (E)-2-(3-((1-(4-fluorophenyl)-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-1H-indol-1-yl)acetonitrile, 2-(3-{[(5E)-1-(4-FLUOROPHENYL)-2,4,6-TRIOXO-1,3-DIAZINAN-5-YLIDENE]METHYL}-1H-INDOL-1-YL)ACETONITRILE, 2-[3-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetonitrile
| Molecular Formula | C21H13FN4O3 |
|---|---|
| Molecular Weight | 388.10 g/mol |
| LogP | 2.97038 |
| Topological Polar Surface Area | 95.2 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 388.09717 |
| Heavy Atoms | 29 |
| Complexity | 1235.0398 |
Chemical Identifiers
| CAS Number | 472989-37-0 |
|---|---|
| SMILES | C1=CC=C2C(=C1)C(=CN2CC#N)/C=C/3\C(=O)NC(=O)N(C3=O)C4=CC=C(C=C4)F |
Product Overview
(3-{(E)-[1-(4-fluorophenyl)-4-hydroxy-2,6-dioxo-1,6-dihydropyrimidin-5(2H)-ylidene]methyl}-1H-indol-1-yl)acetonitrile (CAS 472989-37-0), with molecular formula C21H13FN4O3 and molecular weight 388.10 g/mol. IUPAC: 2-[3-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetonitrile.
Chemical Property Profile of (3-{(E)-[1-(4-fluorophenyl)-4-hydroxy-2,6-dioxo-1,6-dihydropyrimidin-5(2H)-ylidene]methyl}-1H-indol-1-yl)acetonitrile
Property Insights of (3-{(E)-[1-(4-fluorophenyl)-4-hydroxy-2,6-dioxo-1,6-dihydropyrimidin-5(2H)-ylidene]methyl}-1H-indol-1-yl)acetonitrile
The XLogP value of 2.97038 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (3-{(E)-[1-(4-fluorophenyl)-4-hydroxy-2,6-dioxo-1,6-dihydropyrimidin-5(2H)-ylidene]methyl}-1H-indol-1-yl)acetonitrile. The TPSA of 95.2 Ų falls within the moderate polarity range, balancing permeability and solubility for (3-{(E)-[1-(4-fluorophenyl)-4-hydroxy-2,6-dioxo-1,6-dihydropyrimidin-5(2H)-ylidene]methyl}-1H-indol-1-yl)acetonitrile. Following Lipinski's Rule of Five, (3-{(E)-[1-(4-fluorophenyl)-4-hydroxy-2,6-dioxo-1,6-dihydropyrimidin-5(2H)-ylidene]methyl}-1H-indol-1-yl)acetonitrile has 1 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of (3-{(E)-[1-(4-fluorophenyl)-4-hydroxy-2,6-dioxo-1,6-dihydropyrimidin-5(2H)-ylidene]methyl}-1H-indol-1-yl)acetonitrile?
The CAS number of (3-{(E)-[1-(4-fluorophenyl)-4-hydroxy-2,6-dioxo-1,6-dihydropyrimidin-5(2H)-ylidene]methyl}-1H-indol-1-yl)acetonitrile is 472989-37-0.
What is the molecular formula of (3-{(E)-[1-(4-fluorophenyl)-4-hydroxy-2,6-dioxo-1,6-dihydropyrimidin-5(2H)-ylidene]methyl}-1H-indol-1-yl)acetonitrile?
The molecular formula of (3-{(E)-[1-(4-fluorophenyl)-4-hydroxy-2,6-dioxo-1,6-dihydropyrimidin-5(2H)-ylidene]methyl}-1H-indol-1-yl)acetonitrile is C21H13FN4O3.
What is the molecular weight of (3-{(E)-[1-(4-fluorophenyl)-4-hydroxy-2,6-dioxo-1,6-dihydropyrimidin-5(2H)-ylidene]methyl}-1H-indol-1-yl)acetonitrile?
The molecular weight of (3-{(E)-[1-(4-fluorophenyl)-4-hydroxy-2,6-dioxo-1,6-dihydropyrimidin-5(2H)-ylidene]methyl}-1H-indol-1-yl)acetonitrile is 388.10 g/mol.
Where can I buy (3-{(E)-[1-(4-fluorophenyl)-4-hydroxy-2,6-dioxo-1,6-dihydropyrimidin-5(2H)-ylidene]methyl}-1H-indol-1-yl)acetonitrile?
You can request a quote for (3-{(E)-[1-(4-fluorophenyl)-4-hydroxy-2,6-dioxo-1,6-dihydropyrimidin-5(2H)-ylidene]methyl}-1H-indol-1-yl)acetonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (3-{(E)-[1-(4-fluorophenyl)-4-hydroxy-2,6-dioxo-1,6-dihydropyrimidin-5(2H)-ylidene]methyl}-1H-indol-1-yl)acetonitrile?
Yes, KEHONG BIO provides custom synthesis services for (3-{(E)-[1-(4-fluorophenyl)-4-hydroxy-2,6-dioxo-1,6-dihydropyrimidin-5(2H)-ylidene]methyl}-1H-indol-1-yl)acetonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.