2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-N-methylpyrimidin-4-amine

C16H15F3N6O — CID 130309849

IUPAC2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-N-methylpyrimidin-4-amine
SMILESCNc1ccnc(OCc2cn(-c3ccc(F)c(C(C)(F)F)c3)nn2)n1
InChIInChI=1S/C16H15F3N6O/c1-16(18,19)12-7-11(3-4-13(12)17)25-8-10(23-24-25)9-26-15-21-6-5-14(20-2)22-15/h3-8H,9H2,1-2H3,(H,20,21,22)
InChIKeyMHGBPCHKZVKWKS-UHFFFAOYSA-N
MW364.33 g/mol
LogP2.93
Rot. Bonds6

About 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-N-methylpyrimidin-4-amine

2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-N-methylpyrimidin-4-amine (PubChem CID 130309849) has the molecular formula C16H15F3N6O and a molecular weight of 364.33 g/mol. Its IUPAC name is 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-N-methylpyrimidin-4-amine
PubChem CID130309849
Molecular FormulaC16H15F3N6O
Molecular Weight364.33 g/mol
Exact Mass364.13
IUPAC Name2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-N-methylpyrimidin-4-amine
SMILESCNc1ccnc(OCc2cn(-c3ccc(F)c(C(C)(F)F)c3)nn2)n1
InChIInChI=1S/C16H15F3N6O/c1-16(18,19)12-7-11(3-4-13(12)17)25-8-10(23-24-25)9-26-15-21-6-5-14(20-2)22-15/h3-8H,9H2,1-2H3,(H,20,21,22)
InChIKeyMHGBPCHKZVKWKS-UHFFFAOYSA-N
XLogP2.93
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.33
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-N-methylpyrimidin-4-amine 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

((1-(4-Fluoro-3-methylphenyl)-1h-1,2,3-triazol-4-yl)methoxy)-5-methoxypyrimidine
CID 130309431
N-benzyl-4-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]pyrimidin-2-amine
CID 9887477
US10071988, Example 149
CID 130302262
US10071988, Example 89
CID 130309450
US10071988, Example 175
CID 130309516
N-[3-[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 162672965
4-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 44290196
4-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]-N-[(1R)-1-phenylethyl]pyrimidin-2-amine
CID 44290200
4-[1-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 44290328
N-benzyl-4-[1-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]pyrimidin-2-amine
CID 44290366
[3-[[[6-[[1-(2-Methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]cyanamide
CID 155538704
US10071988, Example 51
CID 130302350

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-N-methylpyrimidin-4-amine?
The IUPAC name of 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-N-methylpyrimidin-4-amine (CID 130309849) is 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-N-methylpyrimidin-4-amine.
What is the SMILES notation for 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-N-methylpyrimidin-4-amine?
The canonical SMILES for 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-N-methylpyrimidin-4-amine is CNc1ccnc(OCc2cn(-c3ccc(F)c(C(C)(F)F)c3)nn2)n1.
What is the InChIKey of 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-N-methylpyrimidin-4-amine?
The InChIKey is MHGBPCHKZVKWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N6O/c1-16(18,19)12-7-11(3-4-13(12)17)25-8-10(23-24-25)9-26-15-21-6-5-14(20-2)22-15/h3-8H,9H2,1-2H3,(H,20,21,22).
What are the key properties of 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-N-methylpyrimidin-4-amine?
2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-N-methylpyrimidin-4-amine has a molecular weight of 364.33 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-N-methylpyrimidin-4-amine is sourced from PubChem (CID 130309849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).