4-(difluoromethyl)-2-(3-methoxyphenyl)pyrimidine-5-carboxylic acid

C13H10F2N2O3 — CID 62891615

IUPAC4-(difluoromethyl)-2-(3-methoxyphenyl)pyrimidine-5-carboxylic acid
SMILESCOc1cccc(-c2ncc(C(=O)O)c(C(F)F)n2)c1
InChIInChI=1S/C13H10F2N2O3/c1-20-8-4-2-3-7(5-8)12-16-6-9(13(18)19)10(17-12)11(14)15/h2-6,11H,1H3,(H,18,19)
InChIKeyJQJCHHFELSGHST-UHFFFAOYSA-N
MW280.23 g/mol
LogP2.79
Rot. Bonds4

About 4-(difluoromethyl)-2-(3-methoxyphenyl)pyrimidine-5-carboxylic acid

4-(difluoromethyl)-2-(3-methoxyphenyl)pyrimidine-5-carboxylic acid (PubChem CID 62891615) has the molecular formula C13H10F2N2O3 and a molecular weight of 280.23 g/mol. Its IUPAC name is 4-(difluoromethyl)-2-(3-methoxyphenyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(difluoromethyl)-2-(3-methoxyphenyl)pyrimidine-5-carboxylic acid
PubChem CID62891615
Molecular FormulaC13H10F2N2O3
Molecular Weight280.23 g/mol
Exact Mass280.07
IUPAC Name4-(difluoromethyl)-2-(3-methoxyphenyl)pyrimidine-5-carboxylic acid
SMILESCOc1cccc(-c2ncc(C(=O)O)c(C(F)F)n2)c1
InChIInChI=1S/C13H10F2N2O3/c1-20-8-4-2-3-7(5-8)12-16-6-9(13(18)19)10(17-12)11(14)15/h2-6,11H,1H3,(H,18,19)
InChIKeyJQJCHHFELSGHST-UHFFFAOYSA-N
XLogP2.79
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.23
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-bromo-4-methoxyphenyl)-4-(difluoromethyl)pyrimidine-5-carboxylic acid
CID 106951130
2-[4-methoxy-2-(3-methoxyphenyl)pyrimidin-5-yl]acetic acid
CID 117225486
4-(difluoromethyl)-2-(3,5-difluorophenyl)pyrimidine-5-carboxylic acid
CID 62890565
4-(difluoromethyl)-2-pyridin-4-ylpyrimidine-5-carboxylic acid
CID 62891095
methyl 4-chloro-2-(3-methoxyphenyl)pyrimidine-5-carboxylate
CID 82169042
4-(difluoromethyl)-2-(6-methoxypyrimidin-4-yl)pyrimidine-5-carboxylic acid
CID 102952603
4-amino-2-(3-methoxyphenyl)-N-methylpyrimidine-5-carboxamide
CID 83567298
ethyl 4-(difluoromethyl)-2-(3-fluorophenyl)pyrimidine-5-carboxylate
CID 102973187
4-(difluoromethyl)-2-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylic acid
CID 65197670
5-(3-methoxyphenyl)-1,3-thiazole-2-carboxylic acid
CID 46785031
6-(3-methoxyphenyl)-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 82384684
4-(difluoromethyl)-2-pyrimidin-4-ylpyrimidine-5-carboxylic acid
CID 63987726

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-2-(3-methoxyphenyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(difluoromethyl)-2-(3-methoxyphenyl)pyrimidine-5-carboxylic acid (CID 62891615) is 4-(difluoromethyl)-2-(3-methoxyphenyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(difluoromethyl)-2-(3-methoxyphenyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(difluoromethyl)-2-(3-methoxyphenyl)pyrimidine-5-carboxylic acid is COc1cccc(-c2ncc(C(=O)O)c(C(F)F)n2)c1.
What is the InChIKey of 4-(difluoromethyl)-2-(3-methoxyphenyl)pyrimidine-5-carboxylic acid?
The InChIKey is JQJCHHFELSGHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2O3/c1-20-8-4-2-3-7(5-8)12-16-6-9(13(18)19)10(17-12)11(14)15/h2-6,11H,1H3,(H,18,19).
What are the key properties of 4-(difluoromethyl)-2-(3-methoxyphenyl)pyrimidine-5-carboxylic acid?
4-(difluoromethyl)-2-(3-methoxyphenyl)pyrimidine-5-carboxylic acid has a molecular weight of 280.23 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-2-(3-methoxyphenyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 62891615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).