6-bromo-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-8-(trifluoromethyl)quinazolin-4-amine

C17H12BrF3N8 — CID 166567963

IUPAC6-bromo-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-8-(trifluoromethyl)quinazolin-4-amine
SMILESCC(Nc1ncnc2c(C(F)(F)F)cc(Br)cc12)c1ncnn1-c1ncccn1
InChIInChI=1S/C17H12BrF3N8/c1-9(15-26-8-27-29(15)16-22-3-2-4-23-16)28-14-11-5-10(18)6-12(17(19,20)21)13(11)24-7-25-14/h2-9H,1H3,(H,24,25,28)
InChIKeyGNKSKAZAGIIMQJ-UHFFFAOYSA-N
MW465.24 g/mol
LogP3.95
Rot. Bonds4

About 6-bromo-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-8-(trifluoromethyl)quinazolin-4-amine

6-bromo-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-8-(trifluoromethyl)quinazolin-4-amine (PubChem CID 166567963) has the molecular formula C17H12BrF3N8 and a molecular weight of 465.24 g/mol. Its IUPAC name is 6-bromo-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-8-(trifluoromethyl)quinazolin-4-amine.

Molecular Properties

Compound Name6-bromo-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-8-(trifluoromethyl)quinazolin-4-amine
PubChem CID166567963
Molecular FormulaC17H12BrF3N8
Molecular Weight465.24 g/mol
Exact Mass464.03
IUPAC Name6-bromo-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-8-(trifluoromethyl)quinazolin-4-amine
SMILESCC(Nc1ncnc2c(C(F)(F)F)cc(Br)cc12)c1ncnn1-c1ncccn1
InChIInChI=1S/C17H12BrF3N8/c1-9(15-26-8-27-29(15)16-22-3-2-4-23-16)28-14-11-5-10(18)6-12(17(19,20)21)13(11)24-7-25-14/h2-9H,1H3,(H,24,25,28)
InChIKeyGNKSKAZAGIIMQJ-UHFFFAOYSA-N
XLogP3.95
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.24
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-8-(trifluoromethyl)quinazolin-4-amine?
The IUPAC name of 6-bromo-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-8-(trifluoromethyl)quinazolin-4-amine (CID 166567963) is 6-bromo-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-8-(trifluoromethyl)quinazolin-4-amine.
What is the SMILES notation for 6-bromo-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-8-(trifluoromethyl)quinazolin-4-amine?
The canonical SMILES for 6-bromo-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-8-(trifluoromethyl)quinazolin-4-amine is CC(Nc1ncnc2c(C(F)(F)F)cc(Br)cc12)c1ncnn1-c1ncccn1.
What is the InChIKey of 6-bromo-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-8-(trifluoromethyl)quinazolin-4-amine?
The InChIKey is GNKSKAZAGIIMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrF3N8/c1-9(15-26-8-27-29(15)16-22-3-2-4-23-16)28-14-11-5-10(18)6-12(17(19,20)21)13(11)24-7-25-14/h2-9H,1H3,(H,24,25,28).
What are the key properties of 6-bromo-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-8-(trifluoromethyl)quinazolin-4-amine?
6-bromo-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-8-(trifluoromethyl)quinazolin-4-amine has a molecular weight of 465.24 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-8-(trifluoromethyl)quinazolin-4-amine is sourced from PubChem (CID 166567963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).