5-(2,4-dimethylbenzoyl)-2-ethylpyrimidine-4-carboxylic acid

C16H16N2O3 — CID 82170476

IUPAC5-(2,4-dimethylbenzoyl)-2-ethylpyrimidine-4-carboxylic acid
SMILESCCc1ncc(C(=O)c2ccc(C)cc2C)c(C(=O)O)n1
InChIInChI=1S/C16H16N2O3/c1-4-13-17-8-12(14(18-13)16(20)21)15(19)11-6-5-9(2)7-10(11)3/h5-8H,4H2,1-3H3,(H,20,21)
InChIKeyRJZZOWMOUDTCDH-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.59
Rot. Bonds4

About 5-(2,4-dimethylbenzoyl)-2-ethylpyrimidine-4-carboxylic acid

5-(2,4-dimethylbenzoyl)-2-ethylpyrimidine-4-carboxylic acid (PubChem CID 82170476) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is 5-(2,4-dimethylbenzoyl)-2-ethylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-(2,4-dimethylbenzoyl)-2-ethylpyrimidine-4-carboxylic acid
PubChem CID82170476
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name5-(2,4-dimethylbenzoyl)-2-ethylpyrimidine-4-carboxylic acid
SMILESCCc1ncc(C(=O)c2ccc(C)cc2C)c(C(=O)O)n1
InChIInChI=1S/C16H16N2O3/c1-4-13-17-8-12(14(18-13)16(20)21)15(19)11-6-5-9(2)7-10(11)3/h5-8H,4H2,1-3H3,(H,20,21)
InChIKeyRJZZOWMOUDTCDH-UHFFFAOYSA-N
XLogP2.59
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2,4-dimethylphenyl)-quinolin-8-ylmethanone
CID 115604843
(2,4-dimethylphenyl)-(2-hydroxy-4-methylphenyl)methanone
CID 22951592
5-acetyl-2-[2-(4-methylphenoxy)ethyl]pyrimidine-4-carboxylic acid
CID 82170383
(2,4-dimethylphenyl)-(2,3,4-trimethylphenyl)methanone
CID 70628642
(2,4-dimethylphenyl)-(4-ethoxyphenyl)methanone
CID 43160127
2-ethyl-4-methylbenzoic acid
CID 19886963
2,4-diethylpyrimidine-5-carboxylate
CID 71434686
bis(2,4-dimethylphenyl)methanone;ethane;N-ethylmethanimine;bis(prop-1-yne)
CID 166131867
3,5-dimethylpyridine-2-carboxylic acid
CID 15426890
5-bromo-2-[(4-methylphenyl)methyl]pyrimidine-4-carboxylic acid
CID 82168685
(2,4-dimethylphenyl)-quinolin-4-ylmethanone
CID 86811186
(2,4-dimethylphenyl)-(2,4,6-trifluorophenyl)methanone
CID 43338550

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dimethylbenzoyl)-2-ethylpyrimidine-4-carboxylic acid?
The IUPAC name of 5-(2,4-dimethylbenzoyl)-2-ethylpyrimidine-4-carboxylic acid (CID 82170476) is 5-(2,4-dimethylbenzoyl)-2-ethylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-(2,4-dimethylbenzoyl)-2-ethylpyrimidine-4-carboxylic acid?
The canonical SMILES for 5-(2,4-dimethylbenzoyl)-2-ethylpyrimidine-4-carboxylic acid is CCc1ncc(C(=O)c2ccc(C)cc2C)c(C(=O)O)n1.
What is the InChIKey of 5-(2,4-dimethylbenzoyl)-2-ethylpyrimidine-4-carboxylic acid?
The InChIKey is RJZZOWMOUDTCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-4-13-17-8-12(14(18-13)16(20)21)15(19)11-6-5-9(2)7-10(11)3/h5-8H,4H2,1-3H3,(H,20,21).
What are the key properties of 5-(2,4-dimethylbenzoyl)-2-ethylpyrimidine-4-carboxylic acid?
5-(2,4-dimethylbenzoyl)-2-ethylpyrimidine-4-carboxylic acid has a molecular weight of 284.31 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethylbenzoyl)-2-ethylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 82170476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).