N-[2-(2-methoxypyrimidin-5-yl)ethyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C13H12F3N7O — CID 154765285

IUPACN-[2-(2-methoxypyrimidin-5-yl)ethyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCOc1ncc(CCNc2cc(C(F)(F)F)nc3ncnn23)cn1
InChIInChI=1S/C13H12F3N7O/c1-24-12-18-5-8(6-19-12)2-3-17-10-4-9(13(14,15)16)22-11-20-7-21-23(10)11/h4-7,17H,2-3H2,1H3
InChIKeySTOKINRDGZZTOM-UHFFFAOYSA-N
MW339.28 g/mol
LogP1.60
Rot. Bonds5

About N-[2-(2-methoxypyrimidin-5-yl)ethyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

N-[2-(2-methoxypyrimidin-5-yl)ethyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 154765285) has the molecular formula C13H12F3N7O and a molecular weight of 339.28 g/mol. Its IUPAC name is N-[2-(2-methoxypyrimidin-5-yl)ethyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[2-(2-methoxypyrimidin-5-yl)ethyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID154765285
Molecular FormulaC13H12F3N7O
Molecular Weight339.28 g/mol
Exact Mass339.11
IUPAC NameN-[2-(2-methoxypyrimidin-5-yl)ethyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCOc1ncc(CCNc2cc(C(F)(F)F)nc3ncnn23)cn1
InChIInChI=1S/C13H12F3N7O/c1-24-12-18-5-8(6-19-12)2-3-17-10-4-9(13(14,15)16)22-11-20-7-21-23(10)11/h4-7,17H,2-3H2,1H3
InChIKeySTOKINRDGZZTOM-UHFFFAOYSA-N
XLogP1.60
TPSA90.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxypyrimidin-5-yl)ethyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-[2-(2-methoxypyrimidin-5-yl)ethyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 154765285) is N-[2-(2-methoxypyrimidin-5-yl)ethyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-[2-(2-methoxypyrimidin-5-yl)ethyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-[2-(2-methoxypyrimidin-5-yl)ethyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is COc1ncc(CCNc2cc(C(F)(F)F)nc3ncnn23)cn1.
What is the InChIKey of N-[2-(2-methoxypyrimidin-5-yl)ethyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is STOKINRDGZZTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N7O/c1-24-12-18-5-8(6-19-12)2-3-17-10-4-9(13(14,15)16)22-11-20-7-21-23(10)11/h4-7,17H,2-3H2,1H3.
What are the key properties of N-[2-(2-methoxypyrimidin-5-yl)ethyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
N-[2-(2-methoxypyrimidin-5-yl)ethyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 339.28 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxypyrimidin-5-yl)ethyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 154765285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).