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

C42H49Br2ClN8O3 — CID 161415849

IUPAC8-bromo-2-chloro-7-methylquinazoline;8-bromo-7-methyl-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;butan-1-ol;4-morpholin-4-ylaniline
SMILESCCCCO.Cc1ccc2cnc(Cl)nc2c1Br.Cc1ccc2cnc(Nc3ccc(N4CCOCC4)cc3)nc2c1Br.Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C19H19BrN4O.C10H14N2O.C9H6BrClN2.C4H10O/c1-13-2-3-14-12-21-19(23-18(14)17(13)20)22-15-4-6-16(7-5-15)24-8-10-25-11-9-24;11-9-1-3-10(4-2-9)12-5-7-13-8-6-12;1-5-2-3-6-4-12-9(11)13-8(6)7(5)10;1-2-3-4-5/h2-7,12H,8-11H2,1H3,(H,21,22,23);1-4H,5-8,11H2;2-4H,1H3;5H,2-4H2,1H3
InChIKeyVWBPDBNEPOBRMH-UHFFFAOYSA-N
MW909.17 g/mol
LogP9.52
Rot. Bonds6

About 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

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 (PubChem CID 161415849) has the molecular formula C42H49Br2ClN8O3 and a molecular weight of 909.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-bromo-2-chloro-7-methylquinazoline;8-bromo-7-methyl-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;butan-1-ol;4-morpholin-4-ylaniline
PubChem CID161415849
Molecular FormulaC42H49Br2ClN8O3
Molecular Weight909.17 g/mol
Exact Mass906.20
IUPAC Name8-bromo-2-chloro-7-methylquinazoline;8-bromo-7-methyl-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;butan-1-ol;4-morpholin-4-ylaniline
SMILESCCCCO.Cc1ccc2cnc(Cl)nc2c1Br.Cc1ccc2cnc(Nc3ccc(N4CCOCC4)cc3)nc2c1Br.Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C19H19BrN4O.C10H14N2O.C9H6BrClN2.C4H10O/c1-13-2-3-14-12-21-19(23-18(14)17(13)20)22-15-4-6-16(7-5-15)24-8-10-25-11-9-24;11-9-1-3-10(4-2-9)12-5-7-13-8-6-12;1-5-2-3-6-4-12-9(11)13-8(6)7(5)10;1-2-3-4-5/h2-7,12H,8-11H2,1H3,(H,21,22,23);1-4H,5-8,11H2;2-4H,1H3;5H,2-4H2,1H3
InChIKeyVWBPDBNEPOBRMH-UHFFFAOYSA-N
XLogP9.52
TPSA134.78 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500909.17
LogP ≤ 59.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

Bis-quinazolinotriazene, 5b
CID 24816403
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
8-bromo-2-chloroquinazoline;8-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;butan-1-ol;4-(4-methylpiperazin-1-yl)aniline;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;2,2,2-trifluoroacetaldehyde
CID 160684495
8-bromo-N-(4-morpholinophenyl)quinazolin-2-amine
CID 117908746
2-[4-[4-[(8-Bromoquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanol
CID 117908775
8-bromo-7-methyl-N-(4-morpholinophenyl)quinazolin-2-amine
CID 117909473
8-bromo-2-chloroquinazoline;8-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;butan-1-ol;4-(4-methylpiperazin-1-yl)aniline
CID 157324324
8-(3-aminophenyl)-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;methane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 157647113
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
8-(3-aminophenyl)-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 158195237
N-[3-amino-5-(morpholin-4-ylmethyl)phenyl]acetamide;6-bromo-2-chloro-5-fluoroquinazoline;N-[3-[(6-bromo-5-fluoroquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide
CID 158345056
(3-aminophenyl)boronic acid;8-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;8-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine
CID 158463394

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 161415849) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCO.Cc1ccc2cnc(Cl)nc2c1Br.Cc1ccc2cnc(Nc3ccc(N4CCOCC4)cc3)nc2c1Br.Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of 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?
The InChIKey is VWBPDBNEPOBRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O.C10H14N2O.C9H6BrClN2.C4H10O/c1-13-2-3-14-12-21-19(23-18(14)17(13)20)22-15-4-6-16(7-5-15)24-8-10-25-11-9-24;11-9-1-3-10(4-2-9)12-5-7-13-8-6-12;1-5-2-3-6-4-12-9(11)13-8(6)7(5)10;1-2-3-4-5/h2-7,12H,8-11H2,1H3,(H,21,22,23);1-4H,5-8,11H2;2-4H,1H3;5H,2-4H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 909.17 g/mol, XLogP of 9.52, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161415849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).