N-ethyl-2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]pyrimidin-5-amine

C16H14F4N6O — CID 130302241

IUPACN-ethyl-2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]pyrimidin-5-amine
SMILESCCNc1cnc(OCc2cn(-c3ccc(F)c(C(F)(F)F)c3)nn2)nc1
InChIInChI=1S/C16H14F4N6O/c1-2-21-10-6-22-15(23-7-10)27-9-11-8-26(25-24-11)12-3-4-14(17)13(5-12)16(18,19)20/h3-8,21H,2,9H2,1H3
InChIKeyWXMILEPINQXAOO-UHFFFAOYSA-N
MW382.32 g/mol
LogP3.23
Rot. Bonds6

About N-ethyl-2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]pyrimidin-5-amine

N-ethyl-2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]pyrimidin-5-amine (PubChem CID 130302241) has the molecular formula C16H14F4N6O and a molecular weight of 382.32 g/mol. Its IUPAC name is N-ethyl-2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]pyrimidin-5-amine.

Molecular Properties

Compound NameN-ethyl-2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]pyrimidin-5-amine
PubChem CID130302241
Molecular FormulaC16H14F4N6O
Molecular Weight382.32 g/mol
Exact Mass382.12
IUPAC NameN-ethyl-2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]pyrimidin-5-amine
SMILESCCNc1cnc(OCc2cn(-c3ccc(F)c(C(F)(F)F)c3)nn2)nc1
InChIInChI=1S/C16H14F4N6O/c1-2-21-10-6-22-15(23-7-10)27-9-11-8-26(25-24-11)12-3-4-14(17)13(5-12)16(18,19)20/h3-8,21H,2,9H2,1H3
InChIKeyWXMILEPINQXAOO-UHFFFAOYSA-N
XLogP3.23
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.32
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
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
2-[[1-(3-Bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-methylpyrimidine
CID 130309379

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]pyrimidin-5-amine?
The IUPAC name of N-ethyl-2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]pyrimidin-5-amine (CID 130302241) is N-ethyl-2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]pyrimidin-5-amine.
What is the SMILES notation for N-ethyl-2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]pyrimidin-5-amine?
The canonical SMILES for N-ethyl-2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]pyrimidin-5-amine is CCNc1cnc(OCc2cn(-c3ccc(F)c(C(F)(F)F)c3)nn2)nc1.
What is the InChIKey of N-ethyl-2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]pyrimidin-5-amine?
The InChIKey is WXMILEPINQXAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F4N6O/c1-2-21-10-6-22-15(23-7-10)27-9-11-8-26(25-24-11)12-3-4-14(17)13(5-12)16(18,19)20/h3-8,21H,2,9H2,1H3.
What are the key properties of N-ethyl-2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]pyrimidin-5-amine?
N-ethyl-2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]pyrimidin-5-amine has a molecular weight of 382.32 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]pyrimidin-5-amine is sourced from PubChem (CID 130302241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).