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

C15H16N2O3S — CID 136817545

IUPAC2-[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]propanoic acid
SMILESCc1cc(=O)[nH]c(SCc2ccc(C(C)C(=O)O)cc2)n1
InChIInChI=1S/C15H16N2O3S/c1-9-7-13(18)17-15(16-9)21-8-11-3-5-12(6-4-11)10(2)14(19)20/h3-7,10H,8H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyNNQNPFCTUMBJRP-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.56
Rot. Bonds5

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

2-[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]propanoic acid (PubChem CID 136817545) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]propanoic acid
PubChem CID136817545
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name2-[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]propanoic acid
SMILESCc1cc(=O)[nH]c(SCc2ccc(C(C)C(=O)O)cc2)n1
InChIInChI=1S/C15H16N2O3S/c1-9-7-13(18)17-15(16-9)21-8-11-3-5-12(6-4-11)10(2)14(19)20/h3-7,10H,8H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyNNQNPFCTUMBJRP-UHFFFAOYSA-N
XLogP2.56
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]propanoic acid
CID 136846961
2-[4-[[4-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-2-yl]sulfanylmethyl]phenyl]propanoic acid
CID 155552722
2-[(4-butoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
CID 137201107
2-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid
CID 105345175
3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
CID 135410546
2-benzylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135403625
2-[(4-bromophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one
CID 19643963
ethyl 4-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate
CID 136684553
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(2-methylpropyl)phenyl]acetamide
CID 135461502
2-fluoro-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 136938552
4-methyl-2-[(5-methyl-2-propan-2-yl-1H-imidazol-4-yl)methylsulfanyl]-1H-pyrimidin-6-one
CID 137156542
2-[4-[(2-amino-4-methylphenyl)sulfanylmethyl]phenyl]propanoic acid
CID 105345153

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]propanoic acid (CID 136817545) is 2-[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]propanoic acid is Cc1cc(=O)[nH]c(SCc2ccc(C(C)C(=O)O)cc2)n1.
What is the InChIKey of 2-[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]propanoic acid?
The InChIKey is NNQNPFCTUMBJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-9-7-13(18)17-15(16-9)21-8-11-3-5-12(6-4-11)10(2)14(19)20/h3-7,10H,8H2,1-2H3,(H,19,20)(H,16,17,18).
What are the key properties of 2-[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]propanoic acid?
2-[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]propanoic acid has a molecular weight of 304.37 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]propanoic acid is sourced from PubChem (CID 136817545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).