2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-phenylacetic acid

C13H12N2O3S — CID 135427701

IUPAC2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-phenylacetic acid
SMILESCc1cc(=O)[nH]c(SC(C(=O)O)c2ccccc2)n1
InChIInChI=1S/C13H12N2O3S/c1-8-7-10(16)15-13(14-8)19-11(12(17)18)9-5-3-2-4-6-9/h2-7,11H,1H3,(H,17,18)(H,14,15,16)
InChIKeyPUCLDVOIXVHDFG-UHFFFAOYSA-N
MW276.32 g/mol
LogP2.00
Rot. Bonds4

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

2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-phenylacetic acid (PubChem CID 135427701) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-phenylacetic acid
PubChem CID135427701
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-phenylacetic acid
SMILESCc1cc(=O)[nH]c(SC(C(=O)O)c2ccccc2)n1
InChIInChI=1S/C13H12N2O3S/c1-8-7-10(16)15-13(14-8)19-11(12(17)18)9-5-3-2-4-6-9/h2-7,11H,1H3,(H,17,18)(H,14,15,16)
InChIKeyPUCLDVOIXVHDFG-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-[(4-Oxo-6-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid
CID 135425399
2-(5-Benzyl-4-methyl-6-oxo-1,6-dihydro-pyrimidin-2-ylsulfanyl)-hexanoic acid
CID 135495536
2-((4-Hydroxy-6-methylpyrimidin-2-yl)thio)-1-phenylethanone
CID 135412194
3-[(5-cyano-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 137142911
3-(4-Oxo-6-phenyl-1,4-dihydro-pyrimidin-2-ylsulfanyl)-propionic acid
CID 135464903
2-[(4-oxo-6-phenyl-1H-pyrimidin-2-yl)sulfanyl]butanoic acid
CID 135420555
[2-(Benzylthio)-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl]acetic acid
CID 135486243
(2-[(2-Fluorobenzyl)thio]-6-oxo-1,6-dihydropyrimidin-4-YL)acetic acid
CID 135949822
2-[(5-Benzyl-4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]butanoic acid
CID 135413887
Methyl 4-(((4-hydroxy-6-methylpyrimidin-2-yl)thio)methyl)benzoate
CID 135468294
[2-(Benzylthio)-6-oxo-1,6-dihydropyrimidin-4-yl]acetic acid
CID 135876319
2-(4-Methyl-6-oxo-2-((1-phenylethyl)thio)-1,6-dihydropyrimidin-5-yl)acetic acid
CID 136036409

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-phenylacetic acid?
The IUPAC name of 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-phenylacetic acid (CID 135427701) is 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-phenylacetic acid.
What is the SMILES notation for 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-phenylacetic acid?
The canonical SMILES for 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-phenylacetic acid is Cc1cc(=O)[nH]c(SC(C(=O)O)c2ccccc2)n1.
What is the InChIKey of 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-phenylacetic acid?
The InChIKey is PUCLDVOIXVHDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-8-7-10(16)15-13(14-8)19-11(12(17)18)9-5-3-2-4-6-9/h2-7,11H,1H3,(H,17,18)(H,14,15,16).
What are the key properties of 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-phenylacetic acid?
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-phenylacetic 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-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-phenylacetic acid is sourced from PubChem (CID 135427701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).