8-bromo-2-chloroquinazoline;8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;4-morpholin-4-ylaniline;N-[3-[2-(4-morpholin-4-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide

C63H60Br2ClN13O4 — CID 158175062

About 8-bromo-2-chloroquinazoline;8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;4-morpholin-4-ylaniline;N-[3-[2-(4-morpholin-4-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide

8-bromo-2-chloroquinazoline;8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;4-morpholin-4-ylaniline;N-[3-[2-(4-morpholin-4-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide (PubChem CID 158175062) has the molecular formula C63H60Br2ClN13O4 and a molecular weight of 1258.52 g/mol. Its IUPAC name is 8-bromo-2-chloroquinazoline;8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;4-morpholin-4-ylaniline;N-[3-[2-(4-morpholin-4-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 8-bromo-2-chloroquinazoline;8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;4-morpholin-4-ylaniline;N-[3-[2-(4-morpholin-4-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide
• PubChem CID: 158175062
• Molecular Formula: C63H60Br2ClN13O4
• Molecular Weight: 1258.52 g/mol
• Exact Mass: 1255.29
• IUPAC Name: 8-bromo-2-chloroquinazoline;8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;4-morpholin-4-ylaniline;N-[3-[2-(4-morpholin-4-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide
• SMILES: Brc1cccc2cnc(Nc3ccc(N4CCOCC4)cc3)nc12.C=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCOCC5)cc4)nc23)c1.Clc1ncc2cccc(Br)c2n1.Nc1ccc(N2CCOCC2)cc1
• InChI: InChI=1S/C27H25N5O2.C18H17BrN4O.C10H14N2O.C8H4BrClN2/c1-2-25(33)29-22-7-3-5-19(17-22)24-8-4-6-20-18-28-27(31-26(20)24)30-21-9-11-23(12-10-21)32-13-15-34-16-14-32;19-16-3-1-2-13-12-20-18(22-17(13)16)21-14-4-6-15(7-5-14)23-8-10-24-11-9-23;11-9-1-3-10(4-2-9)12-5-7-13-8-6-12;9-6-3-1-2-5-4-11-8(10)12-7(5)6/h2-12,17-18H,1,13-16H2,(H,29,33)(H,28,30,31);1-7,12H,8-11H2,(H,20,21,22);1-4H,5-8,11H2;1-4H
• InChIKey: FXXDVKXRXMVYBT-UHFFFAOYSA-N
• XLogP: 13.13
• TPSA: 193.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1258.52
LogP ≤ 5	13.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-chloroquinazoline;8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;4-morpholin-4-ylaniline;N-[3-[2-(4-morpholin-4-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide?

The IUPAC name of 8-bromo-2-chloroquinazoline;8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;4-morpholin-4-ylaniline;N-[3-[2-(4-morpholin-4-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide (CID 158175062) is 8-bromo-2-chloroquinazoline;8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;4-morpholin-4-ylaniline;N-[3-[2-(4-morpholin-4-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide.

What is the SMILES notation for 8-bromo-2-chloroquinazoline;8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;4-morpholin-4-ylaniline;N-[3-[2-(4-morpholin-4-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide?

The canonical SMILES for 8-bromo-2-chloroquinazoline;8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;4-morpholin-4-ylaniline;N-[3-[2-(4-morpholin-4-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide is Brc1cccc2cnc(Nc3ccc(N4CCOCC4)cc3)nc12.C=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCOCC5)cc4)nc23)c1.Clc1ncc2cccc(Br)c2n1.Nc1ccc(N2CCOCC2)cc1.

What is the InChIKey of 8-bromo-2-chloroquinazoline;8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;4-morpholin-4-ylaniline;N-[3-[2-(4-morpholin-4-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide?

The InChIKey is FXXDVKXRXMVYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2.C18H17BrN4O.C10H14N2O.C8H4BrClN2/c1-2-25(33)29-22-7-3-5-19(17-22)24-8-4-6-20-18-28-27(31-26(20)24)30-21-9-11-23(12-10-21)32-13-15-34-16-14-32;19-16-3-1-2-13-12-20-18(22-17(13)16)21-14-4-6-15(7-5-14)23-8-10-24-11-9-23;11-9-1-3-10(4-2-9)12-5-7-13-8-6-12;9-6-3-1-2-5-4-11-8(10)12-7(5)6/h2-12,17-18H,1,13-16H2,(H,29,33)(H,28,30,31);1-7,12H,8-11H2,(H,20,21,22);1-4H,5-8,11H2;1-4H.

What are the key properties of 8-bromo-2-chloroquinazoline;8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;4-morpholin-4-ylaniline;N-[3-[2-(4-morpholin-4-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide?

8-bromo-2-chloroquinazoline;8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;4-morpholin-4-ylaniline;N-[3-[2-(4-morpholin-4-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide has a molecular weight of 1258.52 g/mol, XLogP of 13.13, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-2-chloroquinazoline;8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;4-morpholin-4-ylaniline;N-[3-[2-(4-morpholin-4-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 158175062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).