5-acetyl-2-(4-methoxyphenyl)pyrimidine-4-carboxylic acid

C14H12N2O4 — CID 82170327

IUPAC5-acetyl-2-(4-methoxyphenyl)pyrimidine-4-carboxylic acid
SMILESCOc1ccc(-c2ncc(C(C)=O)c(C(=O)O)n2)cc1
InChIInChI=1S/C14H12N2O4/c1-8(17)11-7-15-13(16-12(11)14(18)19)9-3-5-10(20-2)6-4-9/h3-7H,1-2H3,(H,18,19)
InChIKeyFRRWZMRHFPSUOX-UHFFFAOYSA-N
MW272.26 g/mol
LogP2.05
Rot. Bonds4

About 5-acetyl-2-(4-methoxyphenyl)pyrimidine-4-carboxylic acid

5-acetyl-2-(4-methoxyphenyl)pyrimidine-4-carboxylic acid (PubChem CID 82170327) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is 5-acetyl-2-(4-methoxyphenyl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2-(4-methoxyphenyl)pyrimidine-4-carboxylic acid
PubChem CID82170327
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name5-acetyl-2-(4-methoxyphenyl)pyrimidine-4-carboxylic acid
SMILESCOc1ccc(-c2ncc(C(C)=O)c(C(=O)O)n2)cc1
InChIInChI=1S/C14H12N2O4/c1-8(17)11-7-15-13(16-12(11)14(18)19)9-3-5-10(20-2)6-4-9/h3-7H,1-2H3,(H,18,19)
InChIKeyFRRWZMRHFPSUOX-UHFFFAOYSA-N
XLogP2.05
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxylic acid
CID 30031621
methyl 4-chloro-2-(4-methoxyphenyl)pyrimidine-5-carboxylate
CID 82169044
5-acetyl-2-(3-nitrophenyl)pyrimidine-4-carboxylic acid
CID 82170334
6-(4-methoxyphenyl)pyridine-2,3-dicarboxylic acid
CID 16637669
N,2-bis(4-methoxyphenyl)-4-pyridin-4-ylpyrimidine-5-carboxamide
CID 53143638
5-acetyl-2-[2-(4-methylphenoxy)ethyl]pyrimidine-4-carboxylic acid
CID 82170383
2-methoxy-5-(4-methoxyphenyl)pyridine-3-carboxylic acid
CID 53222794
N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxamide
CID 100801872
5-(4-methoxyphenyl)pyridine-2-carboxylic acid
CID 52983912
N-(3-methoxyphenyl)-2-(4-methoxyphenyl)-4-pyridin-4-ylpyrimidine-5-carboxamide
CID 53143637
3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxylic acid
CID 25249929
N-[1-(4-chlorophenyl)ethyl]-2-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxamide
CID 132657337

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-(4-methoxyphenyl)pyrimidine-4-carboxylic acid?
The IUPAC name of 5-acetyl-2-(4-methoxyphenyl)pyrimidine-4-carboxylic acid (CID 82170327) is 5-acetyl-2-(4-methoxyphenyl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-acetyl-2-(4-methoxyphenyl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-acetyl-2-(4-methoxyphenyl)pyrimidine-4-carboxylic acid is COc1ccc(-c2ncc(C(C)=O)c(C(=O)O)n2)cc1.
What is the InChIKey of 5-acetyl-2-(4-methoxyphenyl)pyrimidine-4-carboxylic acid?
The InChIKey is FRRWZMRHFPSUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c1-8(17)11-7-15-13(16-12(11)14(18)19)9-3-5-10(20-2)6-4-9/h3-7H,1-2H3,(H,18,19).
What are the key properties of 5-acetyl-2-(4-methoxyphenyl)pyrimidine-4-carboxylic acid?
5-acetyl-2-(4-methoxyphenyl)pyrimidine-4-carboxylic acid has a molecular weight of 272.26 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-(4-methoxyphenyl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 82170327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).