![4-{[2,5-Bis(methylsulfanyl)pyrimidin-4-yl]amino}benzonitrile structure](/static/products/997/99700-74-0.png)
4-{[2,5-Bis(methylsulfanyl)pyrimidin-4-yl]amino}benzonitrile
TL;DR: 4-{[2,5-Bis(methylsulfanyl)pyrimidin-4-yl]amino}benzonitrile (CAS 99700-74-0) is a chemical compound with molecular formula C13H12N4S2 and molecular weight 288.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[[2,5-bis(methylsulfanyl)pyrimidin-4-yl]amino]benzonitrile
Also Known As: NCIOpen2_002088, 4-[[2,5-bis pyrimidin-4-yl]amino]benzonitrile, 4-[[2,5-bis(methylsulfanyl)pyrimidin-4-yl]amino]benzonitrile, 4-{[2,5-bis(methylsulfanyl)pyrimidin-4-yl]amino}benzonitrile, Benzonitrile,4-[[2,5-bis(methylthio)-4-pyrimidinyl]amino]-
| Molecular Formula | C13H12N4S2 |
|---|---|
| Molecular Weight | 288.05 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 112.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 288.05035 |
| Heavy Atoms | 19 |
| Complexity | 322.0 |
Chemical Identifiers
| CAS Number | 99700-74-0 |
|---|---|
| SMILES | CSC1=CN=C(N=C1NC2=CC=C(C=C2)C#N)SC |
| InChIKey | MDSGASYOBUBORZ-UHFFFAOYSA-N |
Product Overview
4-{[2,5-Bis(methylsulfanyl)pyrimidin-4-yl]amino}benzonitrile (CAS 99700-74-0), with molecular formula C13H12N4S2 and molecular weight 288.05 g/mol. IUPAC: 4-[[2,5-bis(methylsulfanyl)pyrimidin-4-yl]amino]benzonitrile.
Chemical Property Profile of 4-{[2,5-Bis(methylsulfanyl)pyrimidin-4-yl]amino}benzonitrile
Property Insights of 4-{[2,5-Bis(methylsulfanyl)pyrimidin-4-yl]amino}benzonitrile
The XLogP value of 3.2 indicates that 4-{[2,5-Bis(methylsulfanyl)pyrimidin-4-yl]amino}benzonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 112.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-{[2,5-Bis(methylsulfanyl)pyrimidin-4-yl]amino}benzonitrile. Following Lipinski's Rule of Five, 4-{[2,5-Bis(methylsulfanyl)pyrimidin-4-yl]amino}benzonitrile has 1 hydrogen bond donor(s) and 6 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-{[2,5-Bis(methylsulfanyl)pyrimidin-4-yl]amino}benzonitrile?
The CAS number of 4-{[2,5-Bis(methylsulfanyl)pyrimidin-4-yl]amino}benzonitrile is 99700-74-0.
What is the molecular formula of 4-{[2,5-Bis(methylsulfanyl)pyrimidin-4-yl]amino}benzonitrile?
The molecular formula of 4-{[2,5-Bis(methylsulfanyl)pyrimidin-4-yl]amino}benzonitrile is C13H12N4S2.
What is the molecular weight of 4-{[2,5-Bis(methylsulfanyl)pyrimidin-4-yl]amino}benzonitrile?
The molecular weight of 4-{[2,5-Bis(methylsulfanyl)pyrimidin-4-yl]amino}benzonitrile is 288.05 g/mol.
Where can I buy 4-{[2,5-Bis(methylsulfanyl)pyrimidin-4-yl]amino}benzonitrile?
You can request a quote for 4-{[2,5-Bis(methylsulfanyl)pyrimidin-4-yl]amino}benzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-{[2,5-Bis(methylsulfanyl)pyrimidin-4-yl]amino}benzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-{[2,5-Bis(methylsulfanyl)pyrimidin-4-yl]amino}benzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.