ethyl 4-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate

C18H24N2O4S — CID 139230181

IUPACethyl 4-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(SCC)=NC1c1ccc(OC)c(OC)c1
InChIInChI=1S/C18H24N2O4S/c1-6-24-17(21)15-11(3)19-18(25-7-2)20-16(15)12-8-9-13(22-4)14(10-12)23-5/h8-10,16H,6-7H2,1-5H3,(H,19,20)
InChIKeyGFGSRBWRMORPOV-UHFFFAOYSA-N
MW364.47 g/mol
LogP3.29
Rot. Bonds6

About ethyl 4-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate

ethyl 4-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 139230181) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is ethyl 4-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate
PubChem CID139230181
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Nameethyl 4-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(SCC)=NC1c1ccc(OC)c(OC)c1
InChIInChI=1S/C18H24N2O4S/c1-6-24-17(21)15-11(3)19-18(25-7-2)20-16(15)12-8-9-13(22-4)14(10-12)23-5/h8-10,16H,6-7H2,1-5H3,(H,19,20)
InChIKeyGFGSRBWRMORPOV-UHFFFAOYSA-N
XLogP3.29
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[(4S)-4-(3,4-dimethoxyphenyl)-5-ethoxycarbonyl-6-methyl-1,4-dihydropyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 124531678
ethyl (4S)-4-(4-acetyloxy-3-methoxyphenyl)-2-acetylsulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 1036963
ethyl (4R)-6-methyl-4-(3,4,5-trimethoxyphenyl)-2-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,4-dihydropyrimidine-5-carboxylate
CID 126344019
ethyl 2-butylsulfanyl-4-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 11772871
ethyl (4S)-6-methyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimidine-5-carboxylate
CID 126343024
ethyl (4R)-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 2308009
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-(3,4-dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7307568
ethyl 2-(3-ethoxy-3-oxopropyl)sulfanyl-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylate
CID 14397949
dimethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;hydrate
CID 51056928
ethyl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2791008

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate (CID 139230181) is ethyl 4-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(SCC)=NC1c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 4-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is GFGSRBWRMORPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-6-24-17(21)15-11(3)19-18(25-7-2)20-16(15)12-8-9-13(22-4)14(10-12)23-5/h8-10,16H,6-7H2,1-5H3,(H,19,20).
What are the key properties of ethyl 4-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
ethyl 4-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 364.47 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 139230181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).