![6-butyl-1-(pyridin-3-ylmethyl)-2-thioxo-2,3,5,6,7,8-hexahydropyrimido[4,5-d]pyrimidin-4(1H)-one structure](/static/products/879/879769-20-7.png)
6-butyl-1-(pyridin-3-ylmethyl)-2-thioxo-2,3,5,6,7,8-hexahydropyrimido[4,5-d]pyrimidin-4(1H)-one
TL;DR: 6-butyl-1-(pyridin-3-ylmethyl)-2-thioxo-2,3,5,6,7,8-hexahydropyrimido[4,5-d]pyrimidin-4(1H)-one (CAS 879769-20-7) is a chemical compound with molecular formula C16H21N5OS and molecular weight 331.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
6-butyl-1-(pyridin-3-ylmethyl)-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
Also Known As: 6-butyl-1-(pyridin-3-ylmethyl)-2-thioxo-2,3,5,6,7,8-hexahydropyrimido[4,5-d]pyrimidin-4(1H)-one, 6-butyl-1-(pyridin-3-ylmethyl)-2-sulfanyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4(1H)-one, 6-butyl-1-(pyridin-3-ylmethyl)-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one, 9-butyl-5-(pyridin-3-ylmethyl)-4-sulfanylidene-3,5,7,9-tetrazabicyclo[4.4.0]dec-11-en-2-one
| Molecular Formula | C16H21N5OS |
|---|---|
| Molecular Weight | 331.15 g/mol |
| LogP | 2.33429 |
| Topological Polar Surface Area | 65.95 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 331.14667 |
| Heavy Atoms | 23 |
| Complexity | 783.29297 |
Chemical Identifiers
| CAS Number | 879769-20-7 |
|---|---|
| SMILES | CCCCN1CC2=C(NC1)N(C(=S)NC2=O)CC3=CN=CC=C3 |
Product Overview
6-butyl-1-(pyridin-3-ylmethyl)-2-thioxo-2,3,5,6,7,8-hexahydropyrimido[4,5-d]pyrimidin-4(1H)-one (CAS 879769-20-7), with molecular formula C16H21N5OS and molecular weight 331.15 g/mol. IUPAC: 6-butyl-1-(pyridin-3-ylmethyl)-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one.
Chemical Property Profile of 6-butyl-1-(pyridin-3-ylmethyl)-2-thioxo-2,3,5,6,7,8-hexahydropyrimido[4,5-d]pyrimidin-4(1H)-one
Property Insights of 6-butyl-1-(pyridin-3-ylmethyl)-2-thioxo-2,3,5,6,7,8-hexahydropyrimido[4,5-d]pyrimidin-4(1H)-one
The XLogP value of 2.33429 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 6-butyl-1-(pyridin-3-ylmethyl)-2-thioxo-2,3,5,6,7,8-hexahydropyrimido[4,5-d]pyrimidin-4(1H)-one. The TPSA of 65.95 Ų falls within the moderate polarity range, balancing permeability and solubility for 6-butyl-1-(pyridin-3-ylmethyl)-2-thioxo-2,3,5,6,7,8-hexahydropyrimido[4,5-d]pyrimidin-4(1H)-one. Following Lipinski's Rule of Five, 6-butyl-1-(pyridin-3-ylmethyl)-2-thioxo-2,3,5,6,7,8-hexahydropyrimido[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 6-butyl-1-(pyridin-3-ylmethyl)-2-thioxo-2,3,5,6,7,8-hexahydropyrimido[4,5-d]pyrimidin-4(1H)-one?
The CAS number of 6-butyl-1-(pyridin-3-ylmethyl)-2-thioxo-2,3,5,6,7,8-hexahydropyrimido[4,5-d]pyrimidin-4(1H)-one is 879769-20-7.
What is the molecular formula of 6-butyl-1-(pyridin-3-ylmethyl)-2-thioxo-2,3,5,6,7,8-hexahydropyrimido[4,5-d]pyrimidin-4(1H)-one?
The molecular formula of 6-butyl-1-(pyridin-3-ylmethyl)-2-thioxo-2,3,5,6,7,8-hexahydropyrimido[4,5-d]pyrimidin-4(1H)-one is C16H21N5OS.
What is the molecular weight of 6-butyl-1-(pyridin-3-ylmethyl)-2-thioxo-2,3,5,6,7,8-hexahydropyrimido[4,5-d]pyrimidin-4(1H)-one?
The molecular weight of 6-butyl-1-(pyridin-3-ylmethyl)-2-thioxo-2,3,5,6,7,8-hexahydropyrimido[4,5-d]pyrimidin-4(1H)-one is 331.15 g/mol.
Where can I buy 6-butyl-1-(pyridin-3-ylmethyl)-2-thioxo-2,3,5,6,7,8-hexahydropyrimido[4,5-d]pyrimidin-4(1H)-one?
You can request a quote for 6-butyl-1-(pyridin-3-ylmethyl)-2-thioxo-2,3,5,6,7,8-hexahydropyrimido[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 6-butyl-1-(pyridin-3-ylmethyl)-2-thioxo-2,3,5,6,7,8-hexahydropyrimido[4,5-d]pyrimidin-4(1H)-one?
Yes, KEHONG BIO provides custom synthesis services for 6-butyl-1-(pyridin-3-ylmethyl)-2-thioxo-2,3,5,6,7,8-hexahydropyrimido[4,5-d]pyrimidin-4(1H)-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.