3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid

C13H12N2O3S — CID 135464903

IUPAC3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
SMILESO=C(O)CCSc1nc(-c2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C13H12N2O3S/c16-11-8-10(9-4-2-1-3-5-9)14-13(15-11)19-7-6-12(17)18/h1-5,8H,6-7H2,(H,17,18)(H,14,15,16)
InChIKeyGEGGVBMHGZHCAE-UHFFFAOYSA-N
MW276.32 g/mol
LogP2.00
Rot. Bonds5

About 3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid

3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid (PubChem CID 135464903) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is 3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
PubChem CID135464903
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
SMILESO=C(O)CCSc1nc(-c2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C13H12N2O3S/c16-11-8-10(9-4-2-1-3-5-9)14-13(15-11)19-7-6-12(17)18/h1-5,8H,6-7H2,(H,17,18)(H,14,15,16)
InChIKeyGEGGVBMHGZHCAE-UHFFFAOYSA-N
XLogP2.00
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid 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

2-(Benzylthio)pyrimidine-4,6-diol
CID 774009
2-(Butan-2-ylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402750
6-Benzyl-2-(cyclohexylsulfanyl)-3,4-dihydropyrimidin-4-one
CID 135402808
4-hydroxy-2-(4-phenylbutylsulfanyl)-1H-pyrimidin-6-one
CID 127045103
4-hydroxy-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one
CID 127045635
2-(Allylthio)-6-benzyl-5-methylpyrimidin-4(3H)-one
CID 135924221
ST50189370
CID 135412240
2-(Benzylsulfanyl)-6-methylpyrimidin-4-ol
CID 135412224
2-(methylthio)-6-phenylpyrimidin-4(3H)-one
CID 135408535
2-(Butan-2-ylsulfanyl)-6-[(3-methylphenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402812
N-Hydroxy-3-[(6-Oxo-4-Phenyl-1,6-Dihydropyrimidin-2-Yl)sulfanyl]propanamide
CID 135541986
(4-Oxo-6-phenyl-1,4-dihydro-pyrimidin-2-ylsulfanyl)-acetic acid
CID 135449775

Frequently Asked Questions

What is the IUPAC name of 3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid (CID 135464903) is 3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid is O=C(O)CCSc1nc(-c2ccccc2)cc(=O)[nH]1.
What is the InChIKey of 3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid?
The InChIKey is GEGGVBMHGZHCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c16-11-8-10(9-4-2-1-3-5-9)14-13(15-11)19-7-6-12(17)18/h1-5,8H,6-7H2,(H,17,18)(H,14,15,16).
What are the key properties of 3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid?
3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid has a molecular weight of 276.32 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 135464903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).