methyl 4-(3-bromo-4-fluorophenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
TL;DR: methyl 4-(3-bromo-4-fluorophenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate (CAS 385400-53-3) is a chemical compound with molecular formula C13H12BrFN2O2S and molecular weight 357.98 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-(3-bromo-4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
Also Known As: methyl 4-(3-bromo-4-fluorophenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate, F0736-0006, AF-399/14569081, methyl 4-(3-bromo-4-fluorophenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate, methyl 4-(3-bromo-4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
| Molecular Formula | C13H12BrFN2O2S |
|---|---|
| Molecular Weight | 357.98 g/mol |
| LogP | 2.554 |
| Topological Polar Surface Area | 50.36 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 357.9787 |
| Heavy Atoms | 20 |
| Complexity | 618.38873 |
Chemical Identifiers
| CAS Number | 385400-53-3 |
|---|---|
| SMILES | CC1=C(C(NC(=S)N1)C2=CC(=C(C=C2)F)Br)C(=O)OC |
Product Overview
methyl 4-(3-bromo-4-fluorophenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate (CAS 385400-53-3), with molecular formula C13H12BrFN2O2S and molecular weight 357.98 g/mol. IUPAC: methyl 4-(3-bromo-4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
Chemical Property Profile of methyl 4-(3-bromo-4-fluorophenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
Property Insights of methyl 4-(3-bromo-4-fluorophenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
The XLogP value of 2.554 suggests moderate lipophilicity, balancing water solubility and membrane permeability for methyl 4-(3-bromo-4-fluorophenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate. With a topological polar surface area (TPSA) of 50.36 Ų, methyl 4-(3-bromo-4-fluorophenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, methyl 4-(3-bromo-4-fluorophenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate has 2 hydrogen bond donor(s) and 3 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 methyl 4-(3-bromo-4-fluorophenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate?
The CAS number of methyl 4-(3-bromo-4-fluorophenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate is 385400-53-3.
What is the molecular formula of methyl 4-(3-bromo-4-fluorophenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate?
The molecular formula of methyl 4-(3-bromo-4-fluorophenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate is C13H12BrFN2O2S.
What is the molecular weight of methyl 4-(3-bromo-4-fluorophenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate?
The molecular weight of methyl 4-(3-bromo-4-fluorophenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate is 357.98 g/mol.
Where can I buy methyl 4-(3-bromo-4-fluorophenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate?
You can request a quote for methyl 4-(3-bromo-4-fluorophenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for methyl 4-(3-bromo-4-fluorophenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for methyl 4-(3-bromo-4-fluorophenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.