2-benzylsulfanyl-6-methylpyrimidine-4-carboxylic acid

C13H12N2O2S — CID 107555108

IUPAC2-benzylsulfanyl-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(SCc2ccccc2)n1
InChIInChI=1S/C13H12N2O2S/c1-9-7-11(12(16)17)15-13(14-9)18-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,16,17)
InChIKeyNBIAJSVZFRPPIC-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.78
Rot. Bonds4

About 2-benzylsulfanyl-6-methylpyrimidine-4-carboxylic acid

2-benzylsulfanyl-6-methylpyrimidine-4-carboxylic acid (PubChem CID 107555108) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 2-benzylsulfanyl-6-methylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-benzylsulfanyl-6-methylpyrimidine-4-carboxylic acid
PubChem CID107555108
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name2-benzylsulfanyl-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(SCc2ccccc2)n1
InChIInChI=1S/C13H12N2O2S/c1-9-7-11(12(16)17)15-13(14-9)18-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,16,17)
InChIKeyNBIAJSVZFRPPIC-UHFFFAOYSA-N
XLogP2.78
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 ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzylsulfanyl-4,6-dimethylpyrimidine
CID 716895
2-(2-benzylsulfanyl-6-methylpyrimidin-4-yl)oxyacetic acid
CID 70198672
6-methyl-2-phenylsulfanylpyrimidine-4-carboxylic acid
CID 107555102
2-benzyl-6-methylpyrimidine-4-carboxylic acid
CID 62746068
6-methyl-2-(2-phenylethyl)pyrimidine-4-carboxylic acid
CID 62744842
2-benzylsulfanyl-4,6-dimethylpyrimidin-5-ol
CID 14884312
6-amino-2-(naphthalen-2-ylmethylsulfanyl)pyrimidine-4-carboxylic acid
CID 18799746
[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]-trimethylsilane
CID 103438769
2-benzylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135403625
6-methyl-2-(1-phenylpropan-2-ylamino)pyrimidine-4-carboxylic acid
CID 107553898
6-methyl-2-(4-methylpyrimidin-2-yl)sulfanylpyrimidine-4-carboxylic acid
CID 107555192
N-[(1R)-1-(2-benzylsulfanyl-6-methylpyrimidin-4-yl)oxy-2,2,2-trichloroethyl]-2,2-dimethylpropanamide
CID 25286537

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-6-methylpyrimidine-4-carboxylic acid?
The IUPAC name of 2-benzylsulfanyl-6-methylpyrimidine-4-carboxylic acid (CID 107555108) is 2-benzylsulfanyl-6-methylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-benzylsulfanyl-6-methylpyrimidine-4-carboxylic acid?
The canonical SMILES for 2-benzylsulfanyl-6-methylpyrimidine-4-carboxylic acid is Cc1cc(C(=O)O)nc(SCc2ccccc2)n1.
What is the InChIKey of 2-benzylsulfanyl-6-methylpyrimidine-4-carboxylic acid?
The InChIKey is NBIAJSVZFRPPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c1-9-7-11(12(16)17)15-13(14-9)18-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,16,17).
What are the key properties of 2-benzylsulfanyl-6-methylpyrimidine-4-carboxylic acid?
2-benzylsulfanyl-6-methylpyrimidine-4-carboxylic acid has a molecular weight of 260.32 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-6-methylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 107555108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).