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

C13H9BrF2N2O3 — CID 106951130

IUPAC2-(3-bromo-4-methoxyphenyl)-4-(difluoromethyl)pyrimidine-5-carboxylic acid
SMILESCOc1ccc(-c2ncc(C(=O)O)c(C(F)F)n2)cc1Br
InChIInChI=1S/C13H9BrF2N2O3/c1-21-9-3-2-6(4-8(9)14)12-17-5-7(13(19)20)10(18-12)11(15)16/h2-5,11H,1H3,(H,19,20)
InChIKeyRMVRLVGDBPFFLF-UHFFFAOYSA-N
MW359.13 g/mol
LogP3.55
Rot. Bonds4

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

2-(3-bromo-4-methoxyphenyl)-4-(difluoromethyl)pyrimidine-5-carboxylic acid (PubChem CID 106951130) has the molecular formula C13H9BrF2N2O3 and a molecular weight of 359.13 g/mol. Its IUPAC name is 2-(3-bromo-4-methoxyphenyl)-4-(difluoromethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-bromo-4-methoxyphenyl)-4-(difluoromethyl)pyrimidine-5-carboxylic acid
PubChem CID106951130
Molecular FormulaC13H9BrF2N2O3
Molecular Weight359.13 g/mol
Exact Mass357.98
IUPAC Name2-(3-bromo-4-methoxyphenyl)-4-(difluoromethyl)pyrimidine-5-carboxylic acid
SMILESCOc1ccc(-c2ncc(C(=O)O)c(C(F)F)n2)cc1Br
InChIInChI=1S/C13H9BrF2N2O3/c1-21-9-3-2-6(4-8(9)14)12-17-5-7(13(19)20)10(18-12)11(15)16/h2-5,11H,1H3,(H,19,20)
InChIKeyRMVRLVGDBPFFLF-UHFFFAOYSA-N
XLogP3.55
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.13
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(difluoromethyl)-2-(3-methoxyphenyl)pyrimidine-5-carboxylic acid
CID 62891615
2-(3-bromo-4-fluorophenyl)-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 82801577
2-(3-bromo-4-chlorophenyl)-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 115568146
4-(difluoromethyl)-2-(3,5-difluorophenyl)pyrimidine-5-carboxylic acid
CID 62890565
4-(difluoromethyl)-2-pyridin-4-ylpyrimidine-5-carboxylic acid
CID 62891095
4-(difluoromethyl)-2-(6-methoxypyrimidin-4-yl)pyrimidine-5-carboxylic acid
CID 102952603
(1R)-1-[2-(3-bromo-4-methoxyphenyl)-4-methylpyrimidin-5-yl]ethanol
CID 106951244
(1S)-1-[2-(3-bromo-4-methoxyphenyl)-4-methylpyrimidin-5-yl]ethanol
CID 106951245
4-(difluoromethyl)-2-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylic acid
CID 65197670
2-(3,4-dimethoxyphenyl)-4-pyrrolidin-1-ylpyrimidine-5-carboxylic acid
CID 53214897
2-(3,4-dimethoxyphenyl)-4-piperidin-1-ylpyrimidine-5-carboxylic acid
CID 53214933
2-methoxy-5-(4,5,6-trimethylpyrimidin-2-yl)benzoic acid
CID 162638294

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methoxyphenyl)-4-(difluoromethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(3-bromo-4-methoxyphenyl)-4-(difluoromethyl)pyrimidine-5-carboxylic acid (CID 106951130) is 2-(3-bromo-4-methoxyphenyl)-4-(difluoromethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(3-bromo-4-methoxyphenyl)-4-(difluoromethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(3-bromo-4-methoxyphenyl)-4-(difluoromethyl)pyrimidine-5-carboxylic acid is COc1ccc(-c2ncc(C(=O)O)c(C(F)F)n2)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methoxyphenyl)-4-(difluoromethyl)pyrimidine-5-carboxylic acid?
The InChIKey is RMVRLVGDBPFFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF2N2O3/c1-21-9-3-2-6(4-8(9)14)12-17-5-7(13(19)20)10(18-12)11(15)16/h2-5,11H,1H3,(H,19,20).
What are the key properties of 2-(3-bromo-4-methoxyphenyl)-4-(difluoromethyl)pyrimidine-5-carboxylic acid?
2-(3-bromo-4-methoxyphenyl)-4-(difluoromethyl)pyrimidine-5-carboxylic acid has a molecular weight of 359.13 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methoxyphenyl)-4-(difluoromethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 106951130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).