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

C13H12N2O3S — CID 135425399

IUPAC2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
SMILESCC(Sc1nc(-c2ccccc2)cc(=O)[nH]1)C(=O)O
InChIInChI=1S/C13H12N2O3S/c1-8(12(17)18)19-13-14-10(7-11(16)15-13)9-5-3-2-4-6-9/h2-8H,1H3,(H,17,18)(H,14,15,16)
InChIKeyMOIRVCXXIYVOEV-UHFFFAOYSA-N
MW276.32 g/mol
LogP2.00
Rot. Bonds4

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

2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid (PubChem CID 135425399) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
PubChem CID135425399
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
SMILESCC(Sc1nc(-c2ccccc2)cc(=O)[nH]1)C(=O)O
InChIInChI=1S/C13H12N2O3S/c1-8(12(17)18)19-13-14-10(7-11(16)15-13)9-5-3-2-4-6-9/h2-8H,1H3,(H,17,18)(H,14,15,16)
InChIKeyMOIRVCXXIYVOEV-UHFFFAOYSA-N
XLogP2.00
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
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

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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
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
6-[(2,6-Difluorophenyl)methyl]-2-(propan-2-ylsulfanyl)-3,4-dihydropyrimidin-4-one
CID 135402749
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
2-[(2-fluorobenzyl)thio]-6-phenyl-4(3H)-pyrimidinone
CID 135403416
N,N-diethyl-2-[(4-oxo-6-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135405931

Frequently Asked Questions

What is the IUPAC name of 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid?
The IUPAC name of 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid (CID 135425399) is 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid?
The canonical SMILES for 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid is CC(Sc1nc(-c2ccccc2)cc(=O)[nH]1)C(=O)O.
What is the InChIKey of 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid?
The InChIKey is MOIRVCXXIYVOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-8(12(17)18)19-13-14-10(7-11(16)15-13)9-5-3-2-4-6-9/h2-8H,1H3,(H,17,18)(H,14,15,16).
What are the key properties of 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid?
2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid has a molecular weight of 276.32 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 135425399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).