ChemDiv3_009976
TL;DR: ChemDiv3_009976 (CAS 852168-76-4) is a chemical compound with molecular formula C17H15F3N4O2S and molecular weight 396.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3,7-trimethyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione
Also Known As: ChemDiv3_009976, IDI1_027886, F0654-0100, BRD-K48811014-001-01-1, 1,3,7-trimethyl-5-((4-(trifluoromethyl)benzyl)thio)pyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione
| Molecular Formula | C17H15F3N4O2S |
|---|---|
| Molecular Weight | 396.09 g/mol |
| LogP | 2.64672 |
| Topological Polar Surface Area | 69.78 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 396.0868 |
| Heavy Atoms | 27 |
| Complexity | 1134.5895 |
Chemical Identifiers
| CAS Number | 852168-76-4 |
|---|---|
| SMILES | CC1=NC2=C(C(=N1)SCC3=CC=C(C=C3)C(F)(F)F)C(=O)N(C(=O)N2C)C |
Product Overview
ChemDiv3_009976 (CAS 852168-76-4), with molecular formula C17H15F3N4O2S and molecular weight 396.09 g/mol. IUPAC: 1,3,7-trimethyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione.
Chemical Property Profile of ChemDiv3_009976
Property Insights of ChemDiv3_009976
The XLogP value of 2.64672 suggests moderate lipophilicity, balancing water solubility and membrane permeability for ChemDiv3_009976. The TPSA of 69.78 Ų falls within the moderate polarity range, balancing permeability and solubility for ChemDiv3_009976. Following Lipinski's Rule of Five, ChemDiv3_009976 has 0 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 ChemDiv3_009976?
The CAS number of ChemDiv3_009976 is 852168-76-4.
What is the molecular formula of ChemDiv3_009976?
The molecular formula of ChemDiv3_009976 is C17H15F3N4O2S.
What is the molecular weight of ChemDiv3_009976?
The molecular weight of ChemDiv3_009976 is 396.09 g/mol.
Where can I buy ChemDiv3_009976?
You can request a quote for ChemDiv3_009976 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv3_009976?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv3_009976 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.