2-[4-(2-methylpyrimidin-4-yl)sulfanylphenyl]acetic acid

C13H12N2O2S — CID 64929366

IUPAC2-[4-(2-methylpyrimidin-4-yl)sulfanylphenyl]acetic acid
SMILESCc1nccc(Sc2ccc(CC(=O)O)cc2)n1
InChIInChI=1S/C13H12N2O2S/c1-9-14-7-6-12(15-9)18-11-4-2-10(3-5-11)8-13(16)17/h2-7H,8H2,1H3,(H,16,17)
InChIKeyVQBZADLQGFDNMB-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.56
Rot. Bonds4

About 2-[4-(2-methylpyrimidin-4-yl)sulfanylphenyl]acetic acid

2-[4-(2-methylpyrimidin-4-yl)sulfanylphenyl]acetic acid (PubChem CID 64929366) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 2-[4-(2-methylpyrimidin-4-yl)sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-methylpyrimidin-4-yl)sulfanylphenyl]acetic acid
PubChem CID64929366
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name2-[4-(2-methylpyrimidin-4-yl)sulfanylphenyl]acetic acid
SMILESCc1nccc(Sc2ccc(CC(=O)O)cc2)n1
InChIInChI=1S/C13H12N2O2S/c1-9-14-7-6-12(15-9)18-11-4-2-10(3-5-11)8-13(16)17/h2-7H,8H2,1H3,(H,16,17)
InChIKeyVQBZADLQGFDNMB-UHFFFAOYSA-N
XLogP2.56
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpyrimidin-4-yl)sulfanylphenyl]acetic acid?
The IUPAC name of 2-[4-(2-methylpyrimidin-4-yl)sulfanylphenyl]acetic acid (CID 64929366) is 2-[4-(2-methylpyrimidin-4-yl)sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[4-(2-methylpyrimidin-4-yl)sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[4-(2-methylpyrimidin-4-yl)sulfanylphenyl]acetic acid is Cc1nccc(Sc2ccc(CC(=O)O)cc2)n1.
What is the InChIKey of 2-[4-(2-methylpyrimidin-4-yl)sulfanylphenyl]acetic acid?
The InChIKey is VQBZADLQGFDNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c1-9-14-7-6-12(15-9)18-11-4-2-10(3-5-11)8-13(16)17/h2-7H,8H2,1H3,(H,16,17).
What are the key properties of 2-[4-(2-methylpyrimidin-4-yl)sulfanylphenyl]acetic acid?
2-[4-(2-methylpyrimidin-4-yl)sulfanylphenyl]acetic acid has a molecular weight of 260.32 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpyrimidin-4-yl)sulfanylphenyl]acetic acid is sourced from PubChem (CID 64929366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).