4-(1,3-benzodioxol-5-yl)-6-methyl-5-nitro-3,4-dihydropyrimidin-2(1H)-one
TL;DR: 4-(1,3-benzodioxol-5-yl)-6-methyl-5-nitro-3,4-dihydropyrimidin-2(1H)-one (CAS 159587-44-7) is a chemical compound with molecular formula C12H11N3O5 and molecular weight 277.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(1,3-benzodioxol-5-yl)-6-methyl-5-nitro-3,4-dihydro-1H-pyrimidin-2-one
Also Known As: BAS 00086991, 4-(1,3-benzodioxol-5-yl)-6-methyl-5-nitro-3,4-dihydropyrimidin-2(1H)-one, 4-Benzo[1,3]dioxol-5-yl-6-methyl-5-nitro-3,4-dihydro-1H-pyrimidin-2-one, 4-(1,3-benzodioxol-5-yl)-6-methyl-5-nitro-3,4-dihydro-1H-pyrimidin-2-one, 4-(2H-1,3-benzodioxol-5-yl)-6-methyl-5-nitro-1,2,3,4-tetrahydropyrimidin-2-one
| Molecular Formula | C12H11N3O5 |
|---|---|
| Molecular Weight | 277.07 g/mol |
| LogP | 1.2774 |
| Topological Polar Surface Area | 102.73 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 277.0699 |
| Heavy Atoms | 20 |
| Complexity | 639.98 |
Chemical Identifiers
| CAS Number | 159587-44-7 |
|---|---|
| SMILES | CC1=C(C(NC(=O)N1)C2=CC3=C(C=C2)OCO3)[N+](=O)[O-] |
Product Overview
4-(1,3-benzodioxol-5-yl)-6-methyl-5-nitro-3,4-dihydropyrimidin-2(1H)-one (CAS 159587-44-7), with molecular formula C12H11N3O5 and molecular weight 277.07 g/mol. IUPAC: 4-(1,3-benzodioxol-5-yl)-6-methyl-5-nitro-3,4-dihydro-1H-pyrimidin-2-one.
Chemical Property Profile of 4-(1,3-benzodioxol-5-yl)-6-methyl-5-nitro-3,4-dihydropyrimidin-2(1H)-one
Property Insights of 4-(1,3-benzodioxol-5-yl)-6-methyl-5-nitro-3,4-dihydropyrimidin-2(1H)-one
The XLogP value of 1.2774 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(1,3-benzodioxol-5-yl)-6-methyl-5-nitro-3,4-dihydropyrimidin-2(1H)-one. The TPSA of 102.73 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-(1,3-benzodioxol-5-yl)-6-methyl-5-nitro-3,4-dihydropyrimidin-2(1H)-one. Following Lipinski's Rule of Five, 4-(1,3-benzodioxol-5-yl)-6-methyl-5-nitro-3,4-dihydropyrimidin-2(1H)-one has 2 hydrogen bond donor(s) and 5 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 4-(1,3-benzodioxol-5-yl)-6-methyl-5-nitro-3,4-dihydropyrimidin-2(1H)-one?
The CAS number of 4-(1,3-benzodioxol-5-yl)-6-methyl-5-nitro-3,4-dihydropyrimidin-2(1H)-one is 159587-44-7.
What is the molecular formula of 4-(1,3-benzodioxol-5-yl)-6-methyl-5-nitro-3,4-dihydropyrimidin-2(1H)-one?
The molecular formula of 4-(1,3-benzodioxol-5-yl)-6-methyl-5-nitro-3,4-dihydropyrimidin-2(1H)-one is C12H11N3O5.
What is the molecular weight of 4-(1,3-benzodioxol-5-yl)-6-methyl-5-nitro-3,4-dihydropyrimidin-2(1H)-one?
The molecular weight of 4-(1,3-benzodioxol-5-yl)-6-methyl-5-nitro-3,4-dihydropyrimidin-2(1H)-one is 277.07 g/mol.
Where can I buy 4-(1,3-benzodioxol-5-yl)-6-methyl-5-nitro-3,4-dihydropyrimidin-2(1H)-one?
You can request a quote for 4-(1,3-benzodioxol-5-yl)-6-methyl-5-nitro-3,4-dihydropyrimidin-2(1H)-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(1,3-benzodioxol-5-yl)-6-methyl-5-nitro-3,4-dihydropyrimidin-2(1H)-one?
Yes, KEHONG BIO provides custom synthesis services for 4-(1,3-benzodioxol-5-yl)-6-methyl-5-nitro-3,4-dihydropyrimidin-2(1H)-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.