ethyl (4R)-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate

C23H24N2O6S — CID 2308009

IUPACethyl (4R)-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(SCC(=O)c2ccc(O)c(O)c2)=N[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C23H24N2O6S/c1-4-31-22(29)20-13(2)24-23(25-21(20)14-5-8-16(30-3)9-6-14)32-12-19(28)15-7-10-17(26)18(27)11-15/h5-11,21,26-27H,4,12H2,1-3H3,(H,24,25)/t21-/m1/s1
InChIKeyAZQWSOIPETVAMG-OAQYLSRUSA-N
MW456.52 g/mol
LogP3.56
Rot. Bonds7

About ethyl (4R)-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate

ethyl (4R)-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 2308009) has the molecular formula C23H24N2O6S and a molecular weight of 456.52 g/mol. Its IUPAC name is ethyl (4R)-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
PubChem CID2308009
Molecular FormulaC23H24N2O6S
Molecular Weight456.52 g/mol
Exact Mass456.14
IUPAC Nameethyl (4R)-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(SCC(=O)c2ccc(O)c(O)c2)=N[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C23H24N2O6S/c1-4-31-22(29)20-13(2)24-23(25-21(20)14-5-8-16(30-3)9-6-14)32-12-19(28)15-7-10-17(26)18(27)11-15/h5-11,21,26-27H,4,12H2,1-3H3,(H,24,25)/t21-/m1/s1
InChIKeyAZQWSOIPETVAMG-OAQYLSRUSA-N
XLogP3.56
TPSA117.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze ethyl (4R)-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-butylsulfanyl-4-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 11772871
ethyl (4R)-4-(4-ethoxyphenyl)-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 124531611
ethyl 4-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 139230181
4-[[(4S)-4-(3,4-dimethoxyphenyl)-5-ethoxycarbonyl-6-methyl-1,4-dihydropyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 124531678
3-[(5-ethoxycarbonyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid
CID 4287157
ethyl 4-(4-chlorophenyl)-6-methyl-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
CID 25187360
ethyl (4R)-4-(2,4-dimethoxyphenyl)-2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 126343964
ethyl 2-(3-ethoxy-3-oxopropyl)sulfanyl-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylate
CID 14397949
ethyl (4S)-6-methyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimidine-5-carboxylate
CID 126343024
ethyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]-6-methyl-4-(2-methylsulfanylphenyl)-1,4-dihydropyrimidine-5-carboxylate
CID 86746709
ethyl (7R)-2-ethylsulfanyl-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136874860
ethyl (4S)-4-(4-acetyloxy-3-methoxyphenyl)-2-acetylsulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 1036963

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate (CID 2308009) is ethyl (4R)-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(SCC(=O)c2ccc(O)c(O)c2)=N[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of ethyl (4R)-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is AZQWSOIPETVAMG-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H24N2O6S/c1-4-31-22(29)20-13(2)24-23(25-21(20)14-5-8-16(30-3)9-6-14)32-12-19(28)15-7-10-17(26)18(27)11-15/h5-11,21,26-27H,4,12H2,1-3H3,(H,24,25)/t21-/m1/s1.
What are the key properties of ethyl (4R)-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
ethyl (4R)-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 456.52 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 2308009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).