N-[2-(cyclohexen-1-yl)ethyl]-2-(2-fluorophenyl)quinazolin-4-amine

C22H22FN3 — CID 3693865

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-(2-fluorophenyl)quinazolin-4-amine
SMILESFc1ccccc1-c1nc(NCCC2=CCCCC2)c2ccccc2n1
InChIInChI=1S/C22H22FN3/c23-19-12-6-4-10-17(19)22-25-20-13-7-5-11-18(20)21(26-22)24-15-14-16-8-2-1-3-9-16/h4-8,10-13H,1-3,9,14-15H2,(H,24,25,26)
InChIKeyGVZGVLBZHKNBTR-UHFFFAOYSA-N
MW347.44 g/mol
LogP5.74
Rot. Bonds5

About N-[2-(cyclohexen-1-yl)ethyl]-2-(2-fluorophenyl)quinazolin-4-amine

N-[2-(cyclohexen-1-yl)ethyl]-2-(2-fluorophenyl)quinazolin-4-amine (PubChem CID 3693865) has the molecular formula C22H22FN3 and a molecular weight of 347.44 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-(2-fluorophenyl)quinazolin-4-amine.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-(2-fluorophenyl)quinazolin-4-amine
PubChem CID3693865
Molecular FormulaC22H22FN3
Molecular Weight347.44 g/mol
Exact Mass347.18
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-(2-fluorophenyl)quinazolin-4-amine
SMILESFc1ccccc1-c1nc(NCCC2=CCCCC2)c2ccccc2n1
InChIInChI=1S/C22H22FN3/c23-19-12-6-4-10-17(19)22-25-20-13-7-5-11-18(20)21(26-22)24-15-14-16-8-2-1-3-9-16/h4-8,10-13H,1-3,9,14-15H2,(H,24,25,26)
InChIKeyGVZGVLBZHKNBTR-UHFFFAOYSA-N
XLogP5.74
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.44
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(2-fluorophenyl)quinazolin-4-amine?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(2-fluorophenyl)quinazolin-4-amine (CID 3693865) is N-[2-(cyclohexen-1-yl)ethyl]-2-(2-fluorophenyl)quinazolin-4-amine.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-(2-fluorophenyl)quinazolin-4-amine?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-(2-fluorophenyl)quinazolin-4-amine is Fc1ccccc1-c1nc(NCCC2=CCCCC2)c2ccccc2n1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-(2-fluorophenyl)quinazolin-4-amine?
The InChIKey is GVZGVLBZHKNBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3/c23-19-12-6-4-10-17(19)22-25-20-13-7-5-11-18(20)21(26-22)24-15-14-16-8-2-1-3-9-16/h4-8,10-13H,1-3,9,14-15H2,(H,24,25,26).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-(2-fluorophenyl)quinazolin-4-amine?
N-[2-(cyclohexen-1-yl)ethyl]-2-(2-fluorophenyl)quinazolin-4-amine has a molecular weight of 347.44 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-(2-fluorophenyl)quinazolin-4-amine is sourced from PubChem (CID 3693865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).