N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine

C13H17F3N6 — CID 50950568

IUPACN-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
SMILESCc1cc(C(F)(F)F)nc(CCNC(C)Cn2cncn2)n1
InChIInChI=1S/C13H17F3N6/c1-9-5-11(13(14,15)16)21-12(20-9)3-4-18-10(2)6-22-8-17-7-19-22/h5,7-8,10,18H,3-4,6H2,1-2H3
InChIKeyLIRPRRJYPJNITL-UHFFFAOYSA-N
MW314.32 g/mol
LogP1.62
Rot. Bonds6

About N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine

N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine (PubChem CID 50950568) has the molecular formula C13H17F3N6 and a molecular weight of 314.32 g/mol. Its IUPAC name is N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine.

Molecular Properties

Compound NameN-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
PubChem CID50950568
Molecular FormulaC13H17F3N6
Molecular Weight314.32 g/mol
Exact Mass314.15
IUPAC NameN-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
SMILESCc1cc(C(F)(F)F)nc(CCNC(C)Cn2cncn2)n1
InChIInChI=1S/C13H17F3N6/c1-9-5-11(13(14,15)16)21-12(20-9)3-4-18-10(2)6-22-8-17-7-19-22/h5,7-8,10,18H,3-4,6H2,1-2H3
InChIKeyLIRPRRJYPJNITL-UHFFFAOYSA-N
XLogP1.62
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine?
The IUPAC name of N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine (CID 50950568) is N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine.
What is the SMILES notation for N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine?
The canonical SMILES for N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine is Cc1cc(C(F)(F)F)nc(CCNC(C)Cn2cncn2)n1.
What is the InChIKey of N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine?
The InChIKey is LIRPRRJYPJNITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N6/c1-9-5-11(13(14,15)16)21-12(20-9)3-4-18-10(2)6-22-8-17-7-19-22/h5,7-8,10,18H,3-4,6H2,1-2H3.
What are the key properties of N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine?
N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine has a molecular weight of 314.32 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine is sourced from PubChem (CID 50950568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).