2-cyano-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetic acid

C9H6F3N3O2 — CID 91027313

IUPAC2-cyano-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetic acid
SMILESCc1cc(C(F)(F)F)nc(C(C#N)C(=O)O)n1
InChIInChI=1S/C9H6F3N3O2/c1-4-2-6(9(10,11)12)15-7(14-4)5(3-13)8(16)17/h2,5H,1H3,(H,16,17)
InChIKeyFOEYKXDJTIHEFW-UHFFFAOYSA-N
MW245.16 g/mol
LogP1.50
Rot. Bonds2

About 2-cyano-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetic acid

2-cyano-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetic acid (PubChem CID 91027313) has the molecular formula C9H6F3N3O2 and a molecular weight of 245.16 g/mol. Its IUPAC name is 2-cyano-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-cyano-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetic acid
PubChem CID91027313
Molecular FormulaC9H6F3N3O2
Molecular Weight245.16 g/mol
Exact Mass245.04
IUPAC Name2-cyano-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetic acid
SMILESCc1cc(C(F)(F)F)nc(C(C#N)C(=O)O)n1
InChIInChI=1S/C9H6F3N3O2/c1-4-2-6(9(10,11)12)15-7(14-4)5(3-13)8(16)17/h2,5H,1H3,(H,16,17)
InChIKeyFOEYKXDJTIHEFW-UHFFFAOYSA-N
XLogP1.50
TPSA86.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.16
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-cyano-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4,6-Dimethylpyrimidin-2-yl)acetic acid
CID 19778895
Ethyl 2-(4,6-dimethylpyrimidin-2-yl)acetate
CID 2305661
Sodium 2-(4,6-dimethylpyrimidin-2-yl)acetate
CID 137703076
4,6-Dimethylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 22594992
Ethyl 2-cyano-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetate hydrochloride salt
CID 66593642
Ethyl 2-cyano-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetate
CID 66593643
2-[4-Methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetonitrile
CID 169982457
2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethanethioic S-acid
CID 22294674
[4,6-Bis(trifluoromethyl)pyrimidin-2-YL]acetic acid
CID 72211174
2-[(4,6-Dimethylpyrimidin-2-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79798449
3-[[4-Methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]propanoic acid
CID 82192892
2-[(4-Cyano-6-methylpyrimidin-2-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 113971900

Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetic acid?
The IUPAC name of 2-cyano-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetic acid (CID 91027313) is 2-cyano-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetic acid.
What is the SMILES notation for 2-cyano-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetic acid?
The canonical SMILES for 2-cyano-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetic acid is Cc1cc(C(F)(F)F)nc(C(C#N)C(=O)O)n1.
What is the InChIKey of 2-cyano-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetic acid?
The InChIKey is FOEYKXDJTIHEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O2/c1-4-2-6(9(10,11)12)15-7(14-4)5(3-13)8(16)17/h2,5H,1H3,(H,16,17).
What are the key properties of 2-cyano-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetic acid?
2-cyano-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetic acid has a molecular weight of 245.16 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetic acid is sourced from PubChem (CID 91027313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).