2-(4-bromophenyl)-6-chloro-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine

C21H22BrClN4O — CID 68860928

IUPAC2-(4-bromophenyl)-6-chloro-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine
SMILESClc1ccc2nc(-c3ccc(Br)cc3)nc(NCCCN3CCOCC3)c2c1
InChIInChI=1S/C21H22BrClN4O/c22-16-4-2-15(3-5-16)20-25-19-7-6-17(23)14-18(19)21(26-20)24-8-1-9-27-10-12-28-13-11-27/h2-7,14H,1,8-13H2,(H,24,25,26)
InChIKeyRTNSYGHICYCNAT-UHFFFAOYSA-N
MW461.79 g/mol
LogP4.85
Rot. Bonds6

About 2-(4-bromophenyl)-6-chloro-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine

2-(4-bromophenyl)-6-chloro-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine (PubChem CID 68860928) has the molecular formula C21H22BrClN4O and a molecular weight of 461.79 g/mol. Its IUPAC name is 2-(4-bromophenyl)-6-chloro-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine.

Molecular Properties

Compound Name2-(4-bromophenyl)-6-chloro-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine
PubChem CID68860928
Molecular FormulaC21H22BrClN4O
Molecular Weight461.79 g/mol
Exact Mass460.07
IUPAC Name2-(4-bromophenyl)-6-chloro-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine
SMILESClc1ccc2nc(-c3ccc(Br)cc3)nc(NCCCN3CCOCC3)c2c1
InChIInChI=1S/C21H22BrClN4O/c22-16-4-2-15(3-5-16)20-25-19-7-6-17(23)14-18(19)21(26-20)24-8-1-9-27-10-12-28-13-11-27/h2-7,14H,1,8-13H2,(H,24,25,26)
InChIKeyRTNSYGHICYCNAT-UHFFFAOYSA-N
XLogP4.85
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.79
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-6-chloro-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine?
The IUPAC name of 2-(4-bromophenyl)-6-chloro-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine (CID 68860928) is 2-(4-bromophenyl)-6-chloro-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine.
What is the SMILES notation for 2-(4-bromophenyl)-6-chloro-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine?
The canonical SMILES for 2-(4-bromophenyl)-6-chloro-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine is Clc1ccc2nc(-c3ccc(Br)cc3)nc(NCCCN3CCOCC3)c2c1.
What is the InChIKey of 2-(4-bromophenyl)-6-chloro-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine?
The InChIKey is RTNSYGHICYCNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrClN4O/c22-16-4-2-15(3-5-16)20-25-19-7-6-17(23)14-18(19)21(26-20)24-8-1-9-27-10-12-28-13-11-27/h2-7,14H,1,8-13H2,(H,24,25,26).
What are the key properties of 2-(4-bromophenyl)-6-chloro-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine?
2-(4-bromophenyl)-6-chloro-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine has a molecular weight of 461.79 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-6-chloro-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine is sourced from PubChem (CID 68860928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).