allyl 3-acetyl-4-(4-(tert-butyl)phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
TL;DR: allyl 3-acetyl-4-(4-(tert-butyl)phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate (CAS 462069-86-9) is a chemical compound with molecular formula C21H26N2O3S and molecular weight 386.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
prop-2-enyl 3-acetyl-4-(4-tert-butylphenyl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
Also Known As: allyl 3-acetyl-4-(4-(tert-butyl)phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate, prop-2-en-1-yl 3-acetyl-4-(4-tert-butylphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate, prop-2-enyl 3-acetyl-4-(4-tert-butylphenyl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
| Molecular Formula | C21H26N2O3S |
|---|---|
| Molecular Weight | 386.17 g/mol |
| LogP | 3.765 |
| Topological Polar Surface Area | 58.64 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 386.1664 |
| Heavy Atoms | 27 |
| Complexity | 803.71075 |
Chemical Identifiers
| CAS Number | 462069-86-9 |
|---|---|
| SMILES | CC1=C(C(N(C(=S)N1)C(=O)C)C2=CC=C(C=C2)C(C)(C)C)C(=O)OCC=C |
Product Overview
allyl 3-acetyl-4-(4-(tert-butyl)phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate (CAS 462069-86-9), with molecular formula C21H26N2O3S and molecular weight 386.17 g/mol. IUPAC: prop-2-enyl 3-acetyl-4-(4-tert-butylphenyl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate.
Chemical Property Profile of allyl 3-acetyl-4-(4-(tert-butyl)phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
Property Insights of allyl 3-acetyl-4-(4-(tert-butyl)phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
The XLogP value of 3.765 indicates that allyl 3-acetyl-4-(4-(tert-butyl)phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 58.64 Ų, allyl 3-acetyl-4-(4-(tert-butyl)phenyl)-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, allyl 3-acetyl-4-(4-(tert-butyl)phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate has 1 hydrogen bond donor(s) and 4 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 allyl 3-acetyl-4-(4-(tert-butyl)phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate?
The CAS number of allyl 3-acetyl-4-(4-(tert-butyl)phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate is 462069-86-9.
What is the molecular formula of allyl 3-acetyl-4-(4-(tert-butyl)phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate?
The molecular formula of allyl 3-acetyl-4-(4-(tert-butyl)phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate is C21H26N2O3S.
What is the molecular weight of allyl 3-acetyl-4-(4-(tert-butyl)phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate?
The molecular weight of allyl 3-acetyl-4-(4-(tert-butyl)phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate is 386.17 g/mol.
Where can I buy allyl 3-acetyl-4-(4-(tert-butyl)phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate?
You can request a quote for allyl 3-acetyl-4-(4-(tert-butyl)phenyl)-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 allyl 3-acetyl-4-(4-(tert-butyl)phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for allyl 3-acetyl-4-(4-(tert-butyl)phenyl)-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.