methyl 4-(trifluoromethyl)pyrimidine-2-carboxylate

C7H5F3N2O2 — CID 11579342

IUPACmethyl 4-(trifluoromethyl)pyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(C(F)(F)F)n1
InChIInChI=1S/C7H5F3N2O2/c1-14-6(13)5-11-3-2-4(12-5)7(8,9)10/h2-3H,1H3
InChIKeyHNXUGQFBBXTRCQ-UHFFFAOYSA-N
MW206.12 g/mol
LogP1.28
Rot. Bonds1

About methyl 4-(trifluoromethyl)pyrimidine-2-carboxylate

methyl 4-(trifluoromethyl)pyrimidine-2-carboxylate (PubChem CID 11579342) has the molecular formula C7H5F3N2O2 and a molecular weight of 206.12 g/mol. Its IUPAC name is methyl 4-(trifluoromethyl)pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(trifluoromethyl)pyrimidine-2-carboxylate
PubChem CID11579342
Molecular FormulaC7H5F3N2O2
Molecular Weight206.12 g/mol
Exact Mass206.03
IUPAC Namemethyl 4-(trifluoromethyl)pyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(C(F)(F)F)n1
InChIInChI=1S/C7H5F3N2O2/c1-14-6(13)5-11-3-2-4(12-5)7(8,9)10/h2-3H,1H3
InChIKeyHNXUGQFBBXTRCQ-UHFFFAOYSA-N
XLogP1.28
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.12
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-(trifluoromethyl)pyrimidine-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-(trifluoromethyl)pyrimidine-2-carboxylate?
The IUPAC name of methyl 4-(trifluoromethyl)pyrimidine-2-carboxylate (CID 11579342) is methyl 4-(trifluoromethyl)pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-(trifluoromethyl)pyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-(trifluoromethyl)pyrimidine-2-carboxylate is COC(=O)c1nccc(C(F)(F)F)n1.
What is the InChIKey of methyl 4-(trifluoromethyl)pyrimidine-2-carboxylate?
The InChIKey is HNXUGQFBBXTRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2O2/c1-14-6(13)5-11-3-2-4(12-5)7(8,9)10/h2-3H,1H3.
What are the key properties of methyl 4-(trifluoromethyl)pyrimidine-2-carboxylate?
methyl 4-(trifluoromethyl)pyrimidine-2-carboxylate has a molecular weight of 206.12 g/mol, XLogP of 1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(trifluoromethyl)pyrimidine-2-carboxylate is sourced from PubChem (CID 11579342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).