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

C15H17N3O3S — CID 3514604

IUPAC3-[(5-carbamoyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid
SMILESCC1=C(C(N)=O)C(c2ccccc2)N=C(SCCC(=O)O)N1
InChIInChI=1S/C15H17N3O3S/c1-9-12(14(16)21)13(10-5-3-2-4-6-10)18-15(17-9)22-8-7-11(19)20/h2-6,13H,7-8H2,1H3,(H2,16,21)(H,17,18)(H,19,20)
InChIKeyVORKNFAJXJKGAP-UHFFFAOYSA-N
MW319.39 g/mol
LogP1.65
Rot. Bonds5

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

3-[(5-carbamoyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid (PubChem CID 3514604) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 3-[(5-carbamoyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(5-carbamoyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid
PubChem CID3514604
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name3-[(5-carbamoyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid
SMILESCC1=C(C(N)=O)C(c2ccccc2)N=C(SCCC(=O)O)N1
InChIInChI=1S/C15H17N3O3S/c1-9-12(14(16)21)13(10-5-3-2-4-6-10)18-15(17-9)22-8-7-11(19)20/h2-6,13H,7-8H2,1H3,(H2,16,21)(H,17,18)(H,19,20)
InChIKeyVORKNFAJXJKGAP-UHFFFAOYSA-N
XLogP1.65
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(5-ethoxycarbonyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid
CID 4287157
methyl 2-[(5-carbamoyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]acetate
CID 4239381
(4R)-2-[(4-fluorophenyl)methylsulfanyl]-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxamide
CID 7405579
ethyl 2-(3-ethoxy-3-oxopropyl)sulfanyl-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylate
CID 14397949
2-[(4-bromophenyl)methylsulfanyl]-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxamide
CID 3127323
2-ethylsulfanyl-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylic acid
CID 82220040
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
(4R)-6-methyl-2-methylsulfanyl-N,4-diphenyl-1,4-dihydropyrimidine-5-carboxamide
CID 40640102
ethyl 2-butylsulfanyl-4-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 11772871
6-methyl-4-(4-methylphenyl)-2-prop-2-enylsulfanyl-1,4-dihydropyrimidine-5-carboxylic acid
CID 82220047
(4R)-2-[(2-cyanophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide
CID 7405576

Frequently Asked Questions

What is the IUPAC name of 3-[(5-carbamoyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(5-carbamoyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid (CID 3514604) is 3-[(5-carbamoyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(5-carbamoyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(5-carbamoyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid is CC1=C(C(N)=O)C(c2ccccc2)N=C(SCCC(=O)O)N1.
What is the InChIKey of 3-[(5-carbamoyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid?
The InChIKey is VORKNFAJXJKGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-9-12(14(16)21)13(10-5-3-2-4-6-10)18-15(17-9)22-8-7-11(19)20/h2-6,13H,7-8H2,1H3,(H2,16,21)(H,17,18)(H,19,20).
What are the key properties of 3-[(5-carbamoyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid?
3-[(5-carbamoyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid has a molecular weight of 319.39 g/mol, XLogP of 1.65, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-carbamoyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 3514604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).