5-(3,4-dimethylbenzoyl)-2-propylpyrimidine-4-carboxylic acid

C17H18N2O3 — CID 82170483

IUPAC5-(3,4-dimethylbenzoyl)-2-propylpyrimidine-4-carboxylic acid
SMILESCCCc1ncc(C(=O)c2ccc(C)c(C)c2)c(C(=O)O)n1
InChIInChI=1S/C17H18N2O3/c1-4-5-14-18-9-13(15(19-14)17(21)22)16(20)12-7-6-10(2)11(3)8-12/h6-9H,4-5H2,1-3H3,(H,21,22)
InChIKeySGLRGFPVRQAGIC-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.98
Rot. Bonds5

About 5-(3,4-dimethylbenzoyl)-2-propylpyrimidine-4-carboxylic acid

5-(3,4-dimethylbenzoyl)-2-propylpyrimidine-4-carboxylic acid (PubChem CID 82170483) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 5-(3,4-dimethylbenzoyl)-2-propylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-(3,4-dimethylbenzoyl)-2-propylpyrimidine-4-carboxylic acid
PubChem CID82170483
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name5-(3,4-dimethylbenzoyl)-2-propylpyrimidine-4-carboxylic acid
SMILESCCCc1ncc(C(=O)c2ccc(C)c(C)c2)c(C(=O)O)n1
InChIInChI=1S/C17H18N2O3/c1-4-5-14-18-9-13(15(19-14)17(21)22)16(20)12-7-6-10(2)11(3)8-12/h6-9H,4-5H2,1-3H3,(H,21,22)
InChIKeySGLRGFPVRQAGIC-UHFFFAOYSA-N
XLogP2.98
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2,4-dimethylbenzoyl)-2-ethylpyrimidine-4-carboxylic acid
CID 82170476
5-benzoyl-2-(methylsulfanylmethyl)pyrimidine-4-carboxylic acid
CID 82170457
2-propyl-5-pyridin-4-ylpyrimidine-4-carboxylic acid
CID 106523212
(3,4-dimethylphenyl)-(1,3-dimethylpyrazol-4-yl)methanone
CID 102802720
3-(4-chlorobenzoyl)-5,6-dimethylpyridine-2-carboxylic acid
CID 168886977
2-[(3,4-dimethylphenyl)methyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 62902963
1-(3,4-dimethylphenyl)-5-propylpyrazole-4-carboxylic acid
CID 82361185
2-butyl-4-propylpyrimidine-5-carboxylic acid
CID 79412122
[6-(dimethylamino)-3-pyridinyl]-(3,4-dimethylphenyl)methanone
CID 114273237
(2,3-difluoro-4-methylphenyl)-(3,4-dimethylphenyl)methanone
CID 107515111
(3,4-dimethylphenyl)-[4-(4-ethylpiperazin-1-yl)-6-methylquinolin-3-yl]methanone
CID 6625258
2-[(3,4-dimethylphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 114359522

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylbenzoyl)-2-propylpyrimidine-4-carboxylic acid?
The IUPAC name of 5-(3,4-dimethylbenzoyl)-2-propylpyrimidine-4-carboxylic acid (CID 82170483) is 5-(3,4-dimethylbenzoyl)-2-propylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-(3,4-dimethylbenzoyl)-2-propylpyrimidine-4-carboxylic acid?
The canonical SMILES for 5-(3,4-dimethylbenzoyl)-2-propylpyrimidine-4-carboxylic acid is CCCc1ncc(C(=O)c2ccc(C)c(C)c2)c(C(=O)O)n1.
What is the InChIKey of 5-(3,4-dimethylbenzoyl)-2-propylpyrimidine-4-carboxylic acid?
The InChIKey is SGLRGFPVRQAGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-4-5-14-18-9-13(15(19-14)17(21)22)16(20)12-7-6-10(2)11(3)8-12/h6-9H,4-5H2,1-3H3,(H,21,22).
What are the key properties of 5-(3,4-dimethylbenzoyl)-2-propylpyrimidine-4-carboxylic acid?
5-(3,4-dimethylbenzoyl)-2-propylpyrimidine-4-carboxylic acid has a molecular weight of 298.34 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylbenzoyl)-2-propylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 82170483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).