methyl 5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate

C12H7ClF3N3O2 — CID 118008223

IUPACmethyl 5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(-c2cnc(C(F)(F)F)nc2)ncc1Cl
InChIInChI=1S/C12H7ClF3N3O2/c1-21-10(20)7-2-9(17-5-8(7)13)6-3-18-11(19-4-6)12(14,15)16/h2-5H,1H3
InChIKeyONEQKBWHWADWGQ-UHFFFAOYSA-N
MW317.65 g/mol
LogP3.00
Rot. Bonds2

About methyl 5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate

methyl 5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate (PubChem CID 118008223) has the molecular formula C12H7ClF3N3O2 and a molecular weight of 317.65 g/mol. Its IUPAC name is methyl 5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate
PubChem CID118008223
Molecular FormulaC12H7ClF3N3O2
Molecular Weight317.65 g/mol
Exact Mass317.02
IUPAC Namemethyl 5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(-c2cnc(C(F)(F)F)nc2)ncc1Cl
InChIInChI=1S/C12H7ClF3N3O2/c1-21-10(20)7-2-9(17-5-8(7)13)6-3-18-11(19-4-6)12(14,15)16/h2-5H,1H3
InChIKeyONEQKBWHWADWGQ-UHFFFAOYSA-N
XLogP3.00
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.65
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-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 5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate?
The IUPAC name of methyl 5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate (CID 118008223) is methyl 5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate?
The canonical SMILES for methyl 5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate is COC(=O)c1cc(-c2cnc(C(F)(F)F)nc2)ncc1Cl.
What is the InChIKey of methyl 5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate?
The InChIKey is ONEQKBWHWADWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3N3O2/c1-21-10(20)7-2-9(17-5-8(7)13)6-3-18-11(19-4-6)12(14,15)16/h2-5H,1H3.
What are the key properties of methyl 5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate?
methyl 5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate has a molecular weight of 317.65 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate is sourced from PubChem (CID 118008223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).