![7-phenyl-1-(pyridin-4-ylmethyl)-2-thioxo-5,5-bis(trifluoromethyl)-2,3,5,8-tetrahydropyrimido[4,5-d]pyrimidin-4(1H)-one structure](/static/products/879/879445-39-3.png)
7-phenyl-1-(pyridin-4-ylmethyl)-2-thioxo-5,5-bis(trifluoromethyl)-2,3,5,8-tetrahydropyrimido[4,5-d]pyrimidin-4(1H)-one
TL;DR: 7-phenyl-1-(pyridin-4-ylmethyl)-2-thioxo-5,5-bis(trifluoromethyl)-2,3,5,8-tetrahydropyrimido[4,5-d]pyrimidin-4(1H)-one (CAS 879445-39-3) is a chemical compound with molecular formula C20H13F6N5OS and molecular weight 485.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
7-phenyl-1-(pyridin-4-ylmethyl)-2-sulfanylidene-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-4-one
Also Known As: 7-phenyl-1-(pyridin-4-ylmethyl)-2-thioxo-5,5-bis(trifluoromethyl)-2,3,5,8-tetrahydropyrimido[4,5-d]pyrimidin-4(1H)-one, 7-phenyl-1-(pyridin-4-ylmethyl)-2-sulfanyl-5,5-bis(trifluoromethyl)-5,8-dihydropyrimido[4,5-d]pyrimidin-4(1H)-one, 7-phenyl-1-(pyridin-4-ylmethyl)-2-sulfanylidene-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-4-one
| Molecular Formula | C20H13F6N5OS |
|---|---|
| Molecular Weight | 485.07 g/mol |
| LogP | 4.54139 |
| Topological Polar Surface Area | 75.07 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 485.0745 |
| Heavy Atoms | 33 |
| Complexity | 1315.527 |
Chemical Identifiers
| CAS Number | 879445-39-3 |
|---|---|
| SMILES | C1=CC=C(C=C1)C2=NC(C3=C(N2)N(C(=S)NC3=O)CC4=CC=NC=C4)(C(F)(F)F)C(F)(F)F |
Product Overview
7-phenyl-1-(pyridin-4-ylmethyl)-2-thioxo-5,5-bis(trifluoromethyl)-2,3,5,8-tetrahydropyrimido[4,5-d]pyrimidin-4(1H)-one (CAS 879445-39-3), with molecular formula C20H13F6N5OS and molecular weight 485.07 g/mol. IUPAC: 7-phenyl-1-(pyridin-4-ylmethyl)-2-sulfanylidene-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-4-one.
Chemical Property Profile of 7-phenyl-1-(pyridin-4-ylmethyl)-2-thioxo-5,5-bis(trifluoromethyl)-2,3,5,8-tetrahydropyrimido[4,5-d]pyrimidin-4(1H)-one
Property Insights of 7-phenyl-1-(pyridin-4-ylmethyl)-2-thioxo-5,5-bis(trifluoromethyl)-2,3,5,8-tetrahydropyrimido[4,5-d]pyrimidin-4(1H)-one
The XLogP value of 4.54139 indicates that 7-phenyl-1-(pyridin-4-ylmethyl)-2-thioxo-5,5-bis(trifluoromethyl)-2,3,5,8-tetrahydropyrimido[4,5-d]pyrimidin-4(1H)-one is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 75.07 Ų falls within the moderate polarity range, balancing permeability and solubility for 7-phenyl-1-(pyridin-4-ylmethyl)-2-thioxo-5,5-bis(trifluoromethyl)-2,3,5,8-tetrahydropyrimido[4,5-d]pyrimidin-4(1H)-one. Following Lipinski's Rule of Five, 7-phenyl-1-(pyridin-4-ylmethyl)-2-thioxo-5,5-bis(trifluoromethyl)-2,3,5,8-tetrahydropyrimido[4,5-d]pyrimidin-4(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 7-phenyl-1-(pyridin-4-ylmethyl)-2-thioxo-5,5-bis(trifluoromethyl)-2,3,5,8-tetrahydropyrimido[4,5-d]pyrimidin-4(1H)-one?
The CAS number of 7-phenyl-1-(pyridin-4-ylmethyl)-2-thioxo-5,5-bis(trifluoromethyl)-2,3,5,8-tetrahydropyrimido[4,5-d]pyrimidin-4(1H)-one is 879445-39-3.
What is the molecular formula of 7-phenyl-1-(pyridin-4-ylmethyl)-2-thioxo-5,5-bis(trifluoromethyl)-2,3,5,8-tetrahydropyrimido[4,5-d]pyrimidin-4(1H)-one?
The molecular formula of 7-phenyl-1-(pyridin-4-ylmethyl)-2-thioxo-5,5-bis(trifluoromethyl)-2,3,5,8-tetrahydropyrimido[4,5-d]pyrimidin-4(1H)-one is C20H13F6N5OS.
What is the molecular weight of 7-phenyl-1-(pyridin-4-ylmethyl)-2-thioxo-5,5-bis(trifluoromethyl)-2,3,5,8-tetrahydropyrimido[4,5-d]pyrimidin-4(1H)-one?
The molecular weight of 7-phenyl-1-(pyridin-4-ylmethyl)-2-thioxo-5,5-bis(trifluoromethyl)-2,3,5,8-tetrahydropyrimido[4,5-d]pyrimidin-4(1H)-one is 485.07 g/mol.
Where can I buy 7-phenyl-1-(pyridin-4-ylmethyl)-2-thioxo-5,5-bis(trifluoromethyl)-2,3,5,8-tetrahydropyrimido[4,5-d]pyrimidin-4(1H)-one?
You can request a quote for 7-phenyl-1-(pyridin-4-ylmethyl)-2-thioxo-5,5-bis(trifluoromethyl)-2,3,5,8-tetrahydropyrimido[4,5-d]pyrimidin-4(1H)-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 7-phenyl-1-(pyridin-4-ylmethyl)-2-thioxo-5,5-bis(trifluoromethyl)-2,3,5,8-tetrahydropyrimido[4,5-d]pyrimidin-4(1H)-one?
Yes, KEHONG BIO provides custom synthesis services for 7-phenyl-1-(pyridin-4-ylmethyl)-2-thioxo-5,5-bis(trifluoromethyl)-2,3,5,8-tetrahydropyrimido[4,5-d]pyrimidin-4(1H)-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.