3-[(5-ethoxycarbonyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid

C17H20N2O4S — CID 4287157

IUPAC3-[(5-ethoxycarbonyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid
SMILESCCOC(=O)C1=C(C)NC(SCCC(=O)O)=NC1c1ccccc1
InChIInChI=1S/C17H20N2O4S/c1-3-23-16(22)14-11(2)18-17(24-10-9-13(20)21)19-15(14)12-7-5-4-6-8-12/h4-8,15H,3,9-10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyPMYXPKHKMRKHEC-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.73
Rot. Bonds6

About 3-[(5-ethoxycarbonyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid

3-[(5-ethoxycarbonyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid (PubChem CID 4287157) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is 3-[(5-ethoxycarbonyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(5-ethoxycarbonyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid
PubChem CID4287157
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name3-[(5-ethoxycarbonyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid
SMILESCCOC(=O)C1=C(C)NC(SCCC(=O)O)=NC1c1ccccc1
InChIInChI=1S/C17H20N2O4S/c1-3-23-16(22)14-11(2)18-17(24-10-9-13(20)21)19-15(14)12-7-5-4-6-8-12/h4-8,15H,3,9-10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyPMYXPKHKMRKHEC-UHFFFAOYSA-N
XLogP2.73
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(5-ethoxycarbonyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid with MolForge

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Related Compounds

ethyl 2-(3-ethoxy-3-oxopropyl)sulfanyl-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylate
CID 14397949
3-[(5-carbamoyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid
CID 3514604
ethyl 4-(4-chlorophenyl)-6-methyl-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
CID 25187360
ethyl (4R)-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,4-dihydropyrimidine-5-carboxylate
CID 124524439
ethyl 2-butylsulfanyl-4-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 11772871
2-ethylsulfanyl-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylic acid
CID 82220040
ethyl 2-(furan-2-yl)-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylate
CID 25000558
ethyl (4R)-4-(2,3-dichlorophenyl)-6-methyl-2-propylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
CID 126001344
methyl 2-[(5-carbamoyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]acetate
CID 4239381
ethyl 4-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 139230181
ethyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]-6-methyl-4-(2-methylsulfanylphenyl)-1,4-dihydropyrimidine-5-carboxylate
CID 86746709
ethyl (4S)-2-(2-anilino-2-oxoethyl)sulfanyl-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 124531650

Frequently Asked Questions

What is the IUPAC name of 3-[(5-ethoxycarbonyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(5-ethoxycarbonyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid (CID 4287157) is 3-[(5-ethoxycarbonyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(5-ethoxycarbonyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(5-ethoxycarbonyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid is CCOC(=O)C1=C(C)NC(SCCC(=O)O)=NC1c1ccccc1.
What is the InChIKey of 3-[(5-ethoxycarbonyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid?
The InChIKey is PMYXPKHKMRKHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-3-23-16(22)14-11(2)18-17(24-10-9-13(20)21)19-15(14)12-7-5-4-6-8-12/h4-8,15H,3,9-10H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 3-[(5-ethoxycarbonyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid?
3-[(5-ethoxycarbonyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid has a molecular weight of 348.42 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-ethoxycarbonyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 4287157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).