N-[2-(3-chlorophenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

C22H16ClF3N4 — CID 11697640

IUPACN-[2-(3-chlorophenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESFC(F)(F)c1cccnc1-c1ccc2c(NCCc3cccc(Cl)c3)ncnc2c1
InChIInChI=1S/C22H16ClF3N4/c23-16-4-1-3-14(11-16)8-10-28-21-17-7-6-15(12-19(17)29-13-30-21)20-18(22(24,25)26)5-2-9-27-20/h1-7,9,11-13H,8,10H2,(H,28,29,30)
InChIKeyMKFKOAIZCYBMLG-UHFFFAOYSA-N
MW428.85 g/mol
LogP6.02
Rot. Bonds5

About N-[2-(3-chlorophenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

N-[2-(3-chlorophenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 11697640) has the molecular formula C22H16ClF3N4 and a molecular weight of 428.85 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
PubChem CID11697640
Molecular FormulaC22H16ClF3N4
Molecular Weight428.85 g/mol
Exact Mass428.10
IUPAC NameN-[2-(3-chlorophenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESFC(F)(F)c1cccnc1-c1ccc2c(NCCc3cccc(Cl)c3)ncnc2c1
InChIInChI=1S/C22H16ClF3N4/c23-16-4-1-3-14(11-16)8-10-28-21-17-7-6-15(12-19(17)29-13-30-21)20-18(22(24,25)26)5-2-9-27-20/h1-7,9,11-13H,8,10H2,(H,28,29,30)
InChIKeyMKFKOAIZCYBMLG-UHFFFAOYSA-N
XLogP6.02
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.85
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of N-[2-(3-chlorophenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 11697640) is N-[2-(3-chlorophenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for N-[2-(3-chlorophenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for N-[2-(3-chlorophenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is FC(F)(F)c1cccnc1-c1ccc2c(NCCc3cccc(Cl)c3)ncnc2c1.
What is the InChIKey of N-[2-(3-chlorophenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is MKFKOAIZCYBMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N4/c23-16-4-1-3-14(11-16)8-10-28-21-17-7-6-15(12-19(17)29-13-30-21)20-18(22(24,25)26)5-2-9-27-20/h1-7,9,11-13H,8,10H2,(H,28,29,30).
What are the key properties of N-[2-(3-chlorophenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
N-[2-(3-chlorophenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 428.85 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 11697640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).