2-benzyl-6-methylpyrimidine-4-carboxylic acid

C13H12N2O2 — CID 62746068

IUPAC2-benzyl-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(Cc2ccccc2)n1
InChIInChI=1S/C13H12N2O2/c1-9-7-11(13(16)17)15-12(14-9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,16,17)
InChIKeyRVOYIIJHCRYGOD-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.07
Rot. Bonds3

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

2-benzyl-6-methylpyrimidine-4-carboxylic acid (PubChem CID 62746068) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 2-benzyl-6-methylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-6-methylpyrimidine-4-carboxylic acid
PubChem CID62746068
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name2-benzyl-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(Cc2ccccc2)n1
InChIInChI=1S/C13H12N2O2/c1-9-7-11(13(16)17)15-12(14-9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,16,17)
InChIKeyRVOYIIJHCRYGOD-UHFFFAOYSA-N
XLogP2.07
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-Phenyl-4-pyrimidinecarboxylic acid
CID 12582972
6-(3,4-Difluorophenyl)pyrimidine-4-carboxylic acid
CID 67218051
6-(3-Fluorophenyl)pyrimidine-4-carboxylic acid
CID 67218312
6-(3-Fluoro-4-methylphenyl)pyrimidine-4-carboxylic acid
CID 71282761
2-Methylquinazoline-4-carboxylic acid
CID 362511
6-(3,4-Dichlorophenyl)-2-methylpyrimidine-4-carboxylic acid
CID 24277353
6-[4-Fluoro-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid
CID 44633152
6-[3-(Trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid
CID 44633259
6-(2,4-Difluorophenyl)pyrimidine-4-carboxylic acid
CID 44633501
6-(3-Methylphenyl)pyrimidine-4-carboxylic acid
CID 44633929
6-(Pyridin-3-yl)pyrimidine-4-carboxylic acid
CID 57569654
6-Methyl-2-[7-[2-(trifluoromethyl)phenyl]-2,7-diazaspiro[4.4]nonan-2-yl]pyrimidine-4-carboxylic acid
CID 162654060

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-methylpyrimidine-4-carboxylic acid?
The IUPAC name of 2-benzyl-6-methylpyrimidine-4-carboxylic acid (CID 62746068) is 2-benzyl-6-methylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-benzyl-6-methylpyrimidine-4-carboxylic acid?
The canonical SMILES for 2-benzyl-6-methylpyrimidine-4-carboxylic acid is Cc1cc(C(=O)O)nc(Cc2ccccc2)n1.
What is the InChIKey of 2-benzyl-6-methylpyrimidine-4-carboxylic acid?
The InChIKey is RVOYIIJHCRYGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-9-7-11(13(16)17)15-12(14-9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,16,17).
What are the key properties of 2-benzyl-6-methylpyrimidine-4-carboxylic acid?
2-benzyl-6-methylpyrimidine-4-carboxylic acid has a molecular weight of 228.25 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-methylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 62746068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).