1-(4-bromo-3,5-dinitrocyclohexa-1,5-diene-1-carbonyl)-6-methyl-3-propan-2-yl-2-sulfanylidenepyrimidin-4-one
TL;DR: 1-(4-bromo-3,5-dinitrocyclohexa-1,5-diene-1-carbonyl)-6-methyl-3-propan-2-yl-2-sulfanylidenepyrimidin-4-one (CAS 7006-88-4) is a chemical compound with molecular formula C15H15BrN4O6S and molecular weight 457.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(4-bromo-3,5-dinitrocyclohexa-1,5-diene-1-carbonyl)-6-methyl-3-propan-2-yl-2-sulfanylidenepyrimidin-4-one
Also Known As: 1-(4-bromo-3,5-dinitrocyclohexa-1,5-diene-1-carbonyl)-6-methyl-3-propan-2-yl-2-sulfanylidenepyrimidin-4-one, 1-(4-Bromo-3,5-dinitrocyclohexa-1,5-diene-1-carbonyl)-6-methyl-3-(propan-2-yl)-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one
| Molecular Formula | C15H15BrN4O6S |
|---|---|
| Molecular Weight | 457.99 g/mol |
| LogP | 2.41821 |
| Topological Polar Surface Area | 130.28 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 4 |
| Exact Mass | 457.98956 |
| Heavy Atoms | 27 |
| Complexity | 1022.11395 |
Chemical Identifiers
| CAS Number | 7006-88-4 |
|---|---|
| SMILES | CC1=CC(=O)N(C(=S)N1C(=O)C2=CC(C(C(=C2)[N+](=O)[O-])Br)[N+](=O)[O-])C(C)C |
Product Overview
1-(4-bromo-3,5-dinitrocyclohexa-1,5-diene-1-carbonyl)-6-methyl-3-propan-2-yl-2-sulfanylidenepyrimidin-4-one (CAS 7006-88-4), with molecular formula C15H15BrN4O6S and molecular weight 457.99 g/mol. IUPAC: 1-(4-bromo-3,5-dinitrocyclohexa-1,5-diene-1-carbonyl)-6-methyl-3-propan-2-yl-2-sulfanylidenepyrimidin-4-one.
Chemical Property Profile of 1-(4-bromo-3,5-dinitrocyclohexa-1,5-diene-1-carbonyl)-6-methyl-3-propan-2-yl-2-sulfanylidenepyrimidin-4-one
Property Insights of 1-(4-bromo-3,5-dinitrocyclohexa-1,5-diene-1-carbonyl)-6-methyl-3-propan-2-yl-2-sulfanylidenepyrimidin-4-one
The XLogP value of 2.41821 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-(4-bromo-3,5-dinitrocyclohexa-1,5-diene-1-carbonyl)-6-methyl-3-propan-2-yl-2-sulfanylidenepyrimidin-4-one. The TPSA of 130.28 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-(4-bromo-3,5-dinitrocyclohexa-1,5-diene-1-carbonyl)-6-methyl-3-propan-2-yl-2-sulfanylidenepyrimidin-4-one. Following Lipinski's Rule of Five, 1-(4-bromo-3,5-dinitrocyclohexa-1,5-diene-1-carbonyl)-6-methyl-3-propan-2-yl-2-sulfanylidenepyrimidin-4-one has 0 hydrogen bond donor(s) and 7 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 1-(4-bromo-3,5-dinitrocyclohexa-1,5-diene-1-carbonyl)-6-methyl-3-propan-2-yl-2-sulfanylidenepyrimidin-4-one?
The CAS number of 1-(4-bromo-3,5-dinitrocyclohexa-1,5-diene-1-carbonyl)-6-methyl-3-propan-2-yl-2-sulfanylidenepyrimidin-4-one is 7006-88-4.
What is the molecular formula of 1-(4-bromo-3,5-dinitrocyclohexa-1,5-diene-1-carbonyl)-6-methyl-3-propan-2-yl-2-sulfanylidenepyrimidin-4-one?
The molecular formula of 1-(4-bromo-3,5-dinitrocyclohexa-1,5-diene-1-carbonyl)-6-methyl-3-propan-2-yl-2-sulfanylidenepyrimidin-4-one is C15H15BrN4O6S.
What is the molecular weight of 1-(4-bromo-3,5-dinitrocyclohexa-1,5-diene-1-carbonyl)-6-methyl-3-propan-2-yl-2-sulfanylidenepyrimidin-4-one?
The molecular weight of 1-(4-bromo-3,5-dinitrocyclohexa-1,5-diene-1-carbonyl)-6-methyl-3-propan-2-yl-2-sulfanylidenepyrimidin-4-one is 457.99 g/mol.
Where can I buy 1-(4-bromo-3,5-dinitrocyclohexa-1,5-diene-1-carbonyl)-6-methyl-3-propan-2-yl-2-sulfanylidenepyrimidin-4-one?
You can request a quote for 1-(4-bromo-3,5-dinitrocyclohexa-1,5-diene-1-carbonyl)-6-methyl-3-propan-2-yl-2-sulfanylidenepyrimidin-4-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-(4-bromo-3,5-dinitrocyclohexa-1,5-diene-1-carbonyl)-6-methyl-3-propan-2-yl-2-sulfanylidenepyrimidin-4-one?
Yes, KEHONG BIO provides custom synthesis services for 1-(4-bromo-3,5-dinitrocyclohexa-1,5-diene-1-carbonyl)-6-methyl-3-propan-2-yl-2-sulfanylidenepyrimidin-4-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.