8-bromo-2-chloroquinazoline;8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;4-morpholin-4-ylaniline

C36H35Br2ClN8O2 — CID 161131018

IUPAC8-bromo-2-chloroquinazoline;8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;4-morpholin-4-ylaniline
SMILESBrc1cccc2cnc(Nc3ccc(N4CCOCC4)cc3)nc12.Clc1ncc2cccc(Br)c2n1.Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C18H17BrN4O.C10H14N2O.C8H4BrClN2/c19-16-3-1-2-13-12-20-18(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/h1-7,12H,8-11H2,(H,20,21,22);1-4H,5-8,11H2;1-4H
InChIKeyUMEKAESORCQXJP-UHFFFAOYSA-N
MW806.99 g/mol
LogP8.12
Rot. Bonds4

About 8-bromo-2-chloroquinazoline;8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;4-morpholin-4-ylaniline

8-bromo-2-chloroquinazoline;8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;4-morpholin-4-ylaniline (PubChem CID 161131018) has the molecular formula C36H35Br2ClN8O2 and a molecular weight of 806.99 g/mol. Its IUPAC name is 8-bromo-2-chloroquinazoline;8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;4-morpholin-4-ylaniline.

Molecular Properties

Compound Name8-bromo-2-chloroquinazoline;8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;4-morpholin-4-ylaniline
PubChem CID161131018
Molecular FormulaC36H35Br2ClN8O2
Molecular Weight806.99 g/mol
Exact Mass804.09
IUPAC Name8-bromo-2-chloroquinazoline;8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;4-morpholin-4-ylaniline
SMILESBrc1cccc2cnc(Nc3ccc(N4CCOCC4)cc3)nc12.Clc1ncc2cccc(Br)c2n1.Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C18H17BrN4O.C10H14N2O.C8H4BrClN2/c19-16-3-1-2-13-12-20-18(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/h1-7,12H,8-11H2,(H,20,21,22);1-4H,5-8,11H2;1-4H
InChIKeyUMEKAESORCQXJP-UHFFFAOYSA-N
XLogP8.12
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.99
LogP ≤ 58.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

Abt-702
CID 1973
6-bromo-N-(4-morpholinophenyl)quinazolin-4-amine
CID 1189450
5-(3-Bromo-phenyl)-7-(6-morpholin-4-yl-pyridin-3-yl)-6-phenyl-pyrido[2,3-d]pyrimidin-4-ylamine
CID 11261214
6-Benzyl-5-(3-bromo-phenyl)-7-(6-morpholin-4-yl-pyridin-3-yl)-pyrido[2,3-d]pyrimidin-4-ylamine
CID 11284297
Bis-quinazolinotriazene, 5b
CID 24816403
Adenosine Kinase Inhibitor
CID 16760265
5-(3-Bromophenyl)-7-(6-morpholin-4-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-4-amine;tetrahydrochloride
CID 16759178
6-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-N,4-N-bis(4-morpholin-4-ylphenyl)-1,3,5-triazine-2,4,6-triamine
CID 172458050
ABT702 dihydrochloride
CID 16218884
6-bromo-5-fluoro-N-(4-morpholinophenyl)quinazolin-2-amine
CID 25016777
2-[4-[4-[(8-Bromoquinazolin-2-yl)amino]-2,3-difluorophenyl]piperazin-1-yl]ethanol
CID 155788243
8-bromo-2-chloro-7-methylquinazoline;8-bromo-7-methyl-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;butan-1-ol;4-morpholin-4-ylaniline;2,2,2-trifluoroacetaldehyde
CID 157100026

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?
The IUPAC name of 8-bromo-2-chloroquinazoline;8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;4-morpholin-4-ylaniline (CID 161131018) is 8-bromo-2-chloroquinazoline;8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;4-morpholin-4-ylaniline.
What is the SMILES notation for 8-bromo-2-chloroquinazoline;8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;4-morpholin-4-ylaniline?
The canonical SMILES for 8-bromo-2-chloroquinazoline;8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;4-morpholin-4-ylaniline is Brc1cccc2cnc(Nc3ccc(N4CCOCC4)cc3)nc12.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?
The InChIKey is UMEKAESORCQXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O.C10H14N2O.C8H4BrClN2/c19-16-3-1-2-13-12-20-18(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/h1-7,12H,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?
8-bromo-2-chloroquinazoline;8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;4-morpholin-4-ylaniline has a molecular weight of 806.99 g/mol, XLogP of 8.12, 4 rotatable bonds, 2 hydrogen bond donors, and 10 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 is sourced from PubChem (CID 161131018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).