N-[1-(4-bromophenyl)ethylideneamino]-2-(2-chlorophenyl)quinazolin-4-amine

C22H16BrClN4 — CID 3810080

IUPACN-[1-(4-bromophenyl)ethylideneamino]-2-(2-chlorophenyl)quinazolin-4-amine
SMILESCC(=NNc1nc(-c2ccccc2Cl)nc2ccccc12)c1ccc(Br)cc1
InChIInChI=1S/C22H16BrClN4/c1-14(15-10-12-16(23)13-11-15)27-28-22-18-7-3-5-9-20(18)25-21(26-22)17-6-2-4-8-19(17)24/h2-13H,1H3,(H,25,26,28)
InChIKeyAPHXXBBWOPXCLZ-UHFFFAOYSA-N
MW451.76 g/mol
LogP6.55
Rot. Bonds4

About N-[1-(4-bromophenyl)ethylideneamino]-2-(2-chlorophenyl)quinazolin-4-amine

N-[1-(4-bromophenyl)ethylideneamino]-2-(2-chlorophenyl)quinazolin-4-amine (PubChem CID 3810080) has the molecular formula C22H16BrClN4 and a molecular weight of 451.76 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)ethylideneamino]-2-(2-chlorophenyl)quinazolin-4-amine.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)ethylideneamino]-2-(2-chlorophenyl)quinazolin-4-amine
PubChem CID3810080
Molecular FormulaC22H16BrClN4
Molecular Weight451.76 g/mol
Exact Mass450.02
IUPAC NameN-[1-(4-bromophenyl)ethylideneamino]-2-(2-chlorophenyl)quinazolin-4-amine
SMILESCC(=NNc1nc(-c2ccccc2Cl)nc2ccccc12)c1ccc(Br)cc1
InChIInChI=1S/C22H16BrClN4/c1-14(15-10-12-16(23)13-11-15)27-28-22-18-7-3-5-9-20(18)25-21(26-22)17-6-2-4-8-19(17)24/h2-13H,1H3,(H,25,26,28)
InChIKeyAPHXXBBWOPXCLZ-UHFFFAOYSA-N
XLogP6.55
TPSA50.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.76
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)ethylideneamino]-2-(2-chlorophenyl)quinazolin-4-amine?
The IUPAC name of N-[1-(4-bromophenyl)ethylideneamino]-2-(2-chlorophenyl)quinazolin-4-amine (CID 3810080) is N-[1-(4-bromophenyl)ethylideneamino]-2-(2-chlorophenyl)quinazolin-4-amine.
What is the SMILES notation for N-[1-(4-bromophenyl)ethylideneamino]-2-(2-chlorophenyl)quinazolin-4-amine?
The canonical SMILES for N-[1-(4-bromophenyl)ethylideneamino]-2-(2-chlorophenyl)quinazolin-4-amine is CC(=NNc1nc(-c2ccccc2Cl)nc2ccccc12)c1ccc(Br)cc1.
What is the InChIKey of N-[1-(4-bromophenyl)ethylideneamino]-2-(2-chlorophenyl)quinazolin-4-amine?
The InChIKey is APHXXBBWOPXCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrClN4/c1-14(15-10-12-16(23)13-11-15)27-28-22-18-7-3-5-9-20(18)25-21(26-22)17-6-2-4-8-19(17)24/h2-13H,1H3,(H,25,26,28).
What are the key properties of N-[1-(4-bromophenyl)ethylideneamino]-2-(2-chlorophenyl)quinazolin-4-amine?
N-[1-(4-bromophenyl)ethylideneamino]-2-(2-chlorophenyl)quinazolin-4-amine has a molecular weight of 451.76 g/mol, XLogP of 6.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)ethylideneamino]-2-(2-chlorophenyl)quinazolin-4-amine is sourced from PubChem (CID 3810080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).