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

C12H8F3N3O2 — CID 141441785

IUPACmethyl 2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2cnc(C(F)(F)F)nc2)c1
InChIInChI=1S/C12H8F3N3O2/c1-20-10(19)7-2-3-16-9(4-7)8-5-17-11(18-6-8)12(13,14)15/h2-6H,1H3
InChIKeyBGMWUSMTAOTANQ-UHFFFAOYSA-N
MW283.21 g/mol
LogP2.34
Rot. Bonds2

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

methyl 2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate (PubChem CID 141441785) has the molecular formula C12H8F3N3O2 and a molecular weight of 283.21 g/mol. Its IUPAC name is methyl 2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate
PubChem CID141441785
Molecular FormulaC12H8F3N3O2
Molecular Weight283.21 g/mol
Exact Mass283.06
IUPAC Namemethyl 2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2cnc(C(F)(F)F)nc2)c1
InChIInChI=1S/C12H8F3N3O2/c1-20-10(19)7-2-3-16-9(4-7)8-5-17-11(18-6-8)12(13,14)15/h2-6H,1H3
InChIKeyBGMWUSMTAOTANQ-UHFFFAOYSA-N
XLogP2.34
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 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

Related Compounds

6-(Pyridin-3-yl)pyrimidine-4-carboxylic acid
CID 57569654
Ethyl 2-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 3522145
Methyl 4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoate
CID 17748019
3-[[4-(3-Pyridinyl)-2-pyrimidinyl]amino]benzoic acid methyl ester
CID 11438191
Methyl 4-[[2-(dimethylamino)-7-[3-(trifluoromethyl)pyridin-2-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate
CID 58972638
Methyl 4-[[2-propan-2-yl-7-[3-(trifluoromethyl)pyridin-2-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate
CID 58972660
Methyl 3'-methyl-5'-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}biphenyl-3-carboxylate
CID 90041495
US9969726, Example 116
CID 118577130
US9969726, Example 69
CID 118577294
US9969726, Example 97
CID 118586367
US9969726, Example 82
CID 118586625
US9969726, Example 73
CID 118586633

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate (CID 141441785) is methyl 2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate is COC(=O)c1ccnc(-c2cnc(C(F)(F)F)nc2)c1.
What is the InChIKey of methyl 2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate?
The InChIKey is BGMWUSMTAOTANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O2/c1-20-10(19)7-2-3-16-9(4-7)8-5-17-11(18-6-8)12(13,14)15/h2-6H,1H3.
What are the key properties of methyl 2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate?
methyl 2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate has a molecular weight of 283.21 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate is sourced from PubChem (CID 141441785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).