4-methyl-2-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxylic acid

C13H9F3N2O3 — CID 83179236

IUPAC4-methyl-2-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxylic acid
SMILESCc1nc(Oc2cccc(C(F)(F)F)c2)ncc1C(=O)O
InChIInChI=1S/C13H9F3N2O3/c1-7-10(11(19)20)6-17-12(18-7)21-9-4-2-3-8(5-9)13(14,15)16/h2-6H,1H3,(H,19,20)
InChIKeyNGVHCRDSEAMTDG-UHFFFAOYSA-N
MW298.22 g/mol
LogP3.29
Rot. Bonds3

About 4-methyl-2-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxylic acid

4-methyl-2-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxylic acid (PubChem CID 83179236) has the molecular formula C13H9F3N2O3 and a molecular weight of 298.22 g/mol. Its IUPAC name is 4-methyl-2-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxylic acid
PubChem CID83179236
Molecular FormulaC13H9F3N2O3
Molecular Weight298.22 g/mol
Exact Mass298.06
IUPAC Name4-methyl-2-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxylic acid
SMILESCc1nc(Oc2cccc(C(F)(F)F)c2)ncc1C(=O)O
InChIInChI=1S/C13H9F3N2O3/c1-7-10(11(19)20)6-17-12(18-7)21-9-4-2-3-8(5-9)13(14,15)16/h2-6H,1H3,(H,19,20)
InChIKeyNGVHCRDSEAMTDG-UHFFFAOYSA-N
XLogP3.29
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Butoxyphenyl)-4-methyl-5-pyrimidinecarboxylic acid
CID 658215
3-(difluoromethoxy)-N-(4-methylpyrimidin-2-yl)benzamide
CID 2354531
Benzyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2735989
2-((4-(Trifluoromethoxy)phenyl)amino)-5-(ethoxycarbonyl)-4-(trifluoromethyl)pyrimidine
CID 2808614
4-[(4-Fluorophenoxy)methyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid
CID 75538627
3-(Pyrimidin-2-yloxy)benzoic acid
CID 2763560
2-((4-Methoxyphenyl)amino)-5-(ethoxycarbonyl)-4-(trifluoromethyl)pyrimidine
CID 175672903
2-((4-(Difluoromethoxy)phenyl)amino)-5-(ethoxycarbonyl)-4-(trifluoromethyl)pyrimidine
CID 175672928
4-(4-Methoxyphenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid
CID 71819779
4-(3-Methoxyphenyl)-2-piperidin-1-ylpyrimidine-5-carboxylic acid
CID 91915910
4-(3-Methoxyphenyl)-2-{[(pyridin-3-yl)methyl]amino}pyrimidine-5-carboxylic acid
CID 91915954
2-Phenoxypyrimidine-5-carboxylic acid
CID 68555610

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxylic acid (CID 83179236) is 4-methyl-2-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxylic acid is Cc1nc(Oc2cccc(C(F)(F)F)c2)ncc1C(=O)O.
What is the InChIKey of 4-methyl-2-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxylic acid?
The InChIKey is NGVHCRDSEAMTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O3/c1-7-10(11(19)20)6-17-12(18-7)21-9-4-2-3-8(5-9)13(14,15)16/h2-6H,1H3,(H,19,20).
What are the key properties of 4-methyl-2-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxylic acid?
4-methyl-2-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxylic acid has a molecular weight of 298.22 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 83179236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).