5-(2,2-dimethylpropanoyl)-2-(2-methylphenyl)pyrimidine-4-carboxylic acid

C17H18N2O3 — CID 82170395

IUPAC5-(2,2-dimethylpropanoyl)-2-(2-methylphenyl)pyrimidine-4-carboxylic acid
SMILESCc1ccccc1-c1ncc(C(=O)C(C)(C)C)c(C(=O)O)n1
InChIInChI=1S/C17H18N2O3/c1-10-7-5-6-8-11(10)15-18-9-12(13(19-15)16(21)22)14(20)17(2,3)4/h5-9H,1-4H3,(H,21,22)
InChIKeyZISRVWDSQINIMW-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.38
Rot. Bonds3

About 5-(2,2-dimethylpropanoyl)-2-(2-methylphenyl)pyrimidine-4-carboxylic acid

5-(2,2-dimethylpropanoyl)-2-(2-methylphenyl)pyrimidine-4-carboxylic acid (PubChem CID 82170395) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 5-(2,2-dimethylpropanoyl)-2-(2-methylphenyl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-(2,2-dimethylpropanoyl)-2-(2-methylphenyl)pyrimidine-4-carboxylic acid
PubChem CID82170395
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name5-(2,2-dimethylpropanoyl)-2-(2-methylphenyl)pyrimidine-4-carboxylic acid
SMILESCc1ccccc1-c1ncc(C(=O)C(C)(C)C)c(C(=O)O)n1
InChIInChI=1S/C17H18N2O3/c1-10-7-5-6-8-11(10)15-18-9-12(13(19-15)16(21)22)14(20)17(2,3)4/h5-9H,1-4H3,(H,21,22)
InChIKeyZISRVWDSQINIMW-UHFFFAOYSA-N
XLogP3.38
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2,2-dimethylpropanoyl)-2-(furan-2-yl)pyrimidine-4-carboxylic acid
CID 82170400
2-(2-methylphenyl)-4-(2-methylpropylamino)pyrimidine-5-carboxylic acid
CID 82169183
2,2,2-trifluoro-1-[2-(2-methylphenyl)phenyl]ethanone
CID 151955540
1-[2-(2-methylphenyl)pyrimidin-5-yl]ethanone
CID 84782300
4-amino-2-(2-methylphenyl)-N-propylpyrimidine-5-carboxamide
CID 83567123
2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 2480918
4-tert-butyl-2-(2-methylphenyl)benzoic acid
CID 20627859
5-bromo-2-(4-fluoro-2-methylphenyl)pyrimidine-4-carboxylic acid
CID 106512106
4-[[2-(2-methylphenyl)pyrimidin-4-yl]methyl]benzoic acid
CID 143218296
5-methyl-2-pyrimidin-2-ylpyrimidine-4-carboxylic acid
CID 139162305
carbonic acid;1-methyl-2-(2-methylphenyl)benzene
CID 67741238
2-(2-methylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxylic acid
CID 82821514

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylpropanoyl)-2-(2-methylphenyl)pyrimidine-4-carboxylic acid?
The IUPAC name of 5-(2,2-dimethylpropanoyl)-2-(2-methylphenyl)pyrimidine-4-carboxylic acid (CID 82170395) is 5-(2,2-dimethylpropanoyl)-2-(2-methylphenyl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-(2,2-dimethylpropanoyl)-2-(2-methylphenyl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-(2,2-dimethylpropanoyl)-2-(2-methylphenyl)pyrimidine-4-carboxylic acid is Cc1ccccc1-c1ncc(C(=O)C(C)(C)C)c(C(=O)O)n1.
What is the InChIKey of 5-(2,2-dimethylpropanoyl)-2-(2-methylphenyl)pyrimidine-4-carboxylic acid?
The InChIKey is ZISRVWDSQINIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-10-7-5-6-8-11(10)15-18-9-12(13(19-15)16(21)22)14(20)17(2,3)4/h5-9H,1-4H3,(H,21,22).
What are the key properties of 5-(2,2-dimethylpropanoyl)-2-(2-methylphenyl)pyrimidine-4-carboxylic acid?
5-(2,2-dimethylpropanoyl)-2-(2-methylphenyl)pyrimidine-4-carboxylic acid has a molecular weight of 298.34 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylpropanoyl)-2-(2-methylphenyl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 82170395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).