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

C25H29N3O5S — CID 124531611

IUPACethyl (4R)-4-(4-ethoxyphenyl)-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(SCC(=O)Nc2cccc(OC)c2)=N[C@@H]1c1ccc(OCC)cc1
InChIInChI=1S/C25H29N3O5S/c1-5-32-19-12-10-17(11-13-19)23-22(24(30)33-6-2)16(3)26-25(28-23)34-15-21(29)27-18-8-7-9-20(14-18)31-4/h7-14,23H,5-6,15H2,1-4H3,(H,26,28)(H,27,29)/t23-/m1/s1
InChIKeyOJHKFOFCVBZLQE-HSZRJFAPSA-N
MW483.59 g/mol
LogP4.30
Rot. Bonds9

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

ethyl (4R)-4-(4-ethoxyphenyl)-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 124531611) has the molecular formula C25H29N3O5S and a molecular weight of 483.59 g/mol. Its IUPAC name is ethyl (4R)-4-(4-ethoxyphenyl)-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-4-(4-ethoxyphenyl)-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate
PubChem CID124531611
Molecular FormulaC25H29N3O5S
Molecular Weight483.59 g/mol
Exact Mass483.18
IUPAC Nameethyl (4R)-4-(4-ethoxyphenyl)-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(SCC(=O)Nc2cccc(OC)c2)=N[C@@H]1c1ccc(OCC)cc1
InChIInChI=1S/C25H29N3O5S/c1-5-32-19-12-10-17(11-13-19)23-22(24(30)33-6-2)16(3)26-25(28-23)34-15-21(29)27-18-8-7-9-20(14-18)31-4/h7-14,23H,5-6,15H2,1-4H3,(H,26,28)(H,27,29)/t23-/m1/s1
InChIKeyOJHKFOFCVBZLQE-HSZRJFAPSA-N
XLogP4.30
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl (4S)-2-(2-anilino-2-oxoethyl)sulfanyl-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 124531650
ethyl (4R)-4-(2,4-dimethoxyphenyl)-2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 126343964
ethyl (4R)-2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 124531653
ethyl 2-butylsulfanyl-4-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 11772871
ethyl (4R)-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 2308009
ethyl 4-(2-chlorophenyl)-5-cyano-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 2941134
2-[[5-acetyl-6-methyl-4-(4-methylphenyl)-1,4-dihydropyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 122198611
[2-(4-ethoxyanilino)-2-oxoethyl]-ethyl-[2-(3-methoxyanilino)-2-oxoethyl]azanium
CID 9026269
2-[[2-(4-ethoxyphenyl)sulfanylacetyl]-methylamino]-N-(3-methoxyphenyl)acetamide
CID 9429102
5-cyano-4-(2-ethoxyphenyl)-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 23889716
N-(3-methoxyphenyl)-2-(2,4,6-trimethylphenyl)sulfanylacetamide
CID 7799539
2-(3-ethoxyphenoxy)-N-(3-methoxyphenyl)acetamide
CID 112977809

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-(4-ethoxyphenyl)-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-4-(4-ethoxyphenyl)-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate (CID 124531611) is ethyl (4R)-4-(4-ethoxyphenyl)-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-4-(4-ethoxyphenyl)-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-4-(4-ethoxyphenyl)-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(SCC(=O)Nc2cccc(OC)c2)=N[C@@H]1c1ccc(OCC)cc1.
What is the InChIKey of ethyl (4R)-4-(4-ethoxyphenyl)-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is OJHKFOFCVBZLQE-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H29N3O5S/c1-5-32-19-12-10-17(11-13-19)23-22(24(30)33-6-2)16(3)26-25(28-23)34-15-21(29)27-18-8-7-9-20(14-18)31-4/h7-14,23H,5-6,15H2,1-4H3,(H,26,28)(H,27,29)/t23-/m1/s1.
What are the key properties of ethyl (4R)-4-(4-ethoxyphenyl)-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
ethyl (4R)-4-(4-ethoxyphenyl)-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 483.59 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-(4-ethoxyphenyl)-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 124531611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).