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

C44H50Br2ClF3N8O4 — CID 157100026

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;2,2,2-trifluoroacetaldehyde
SMILESCCCCO.Cc1ccc2cnc(Cl)nc2c1Br.Cc1ccc2cnc(Nc3ccc(N4CCOCC4)cc3)nc2c1Br.Nc1ccc(N2CCOCC2)cc1.O=CC(F)(F)F
InChIInChI=1S/C19H19BrN4O.C10H14N2O.C9H6BrClN2.C4H10O.C2HF3O/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;3-2(4,5)1-6/h2-7,12H,8-11H2,1H3,(H,21,22,23);1-4H,5-8,11H2;2-4H,1H3;5H,2-4H2,1H3;1H
InChIKeyAFQRYCTZJJZCKE-UHFFFAOYSA-N
MW1007.19 g/mol
LogP10.27
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;2,2,2-trifluoroacetaldehyde

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 (PubChem CID 157100026) has the molecular formula C44H50Br2ClF3N8O4 and a molecular weight of 1007.19 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;2,2,2-trifluoroacetaldehyde.

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;2,2,2-trifluoroacetaldehyde
PubChem CID157100026
Molecular FormulaC44H50Br2ClF3N8O4
Molecular Weight1007.19 g/mol
Exact Mass1004.20
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;2,2,2-trifluoroacetaldehyde
SMILESCCCCO.Cc1ccc2cnc(Cl)nc2c1Br.Cc1ccc2cnc(Nc3ccc(N4CCOCC4)cc3)nc2c1Br.Nc1ccc(N2CCOCC2)cc1.O=CC(F)(F)F
InChIInChI=1S/C19H19BrN4O.C10H14N2O.C9H6BrClN2.C4H10O.C2HF3O/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;3-2(4,5)1-6/h2-7,12H,8-11H2,1H3,(H,21,22,23);1-4H,5-8,11H2;2-4H,1H3;5H,2-4H2,1H3;1H
InChIKeyAFQRYCTZJJZCKE-UHFFFAOYSA-N
XLogP10.27
TPSA151.85 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001007.19
LogP ≤ 510.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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-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;2-[4-[4-[[8-(3-aminophenyl)quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethanol;2-[4-[4-[(8-bromoquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanol
CID 158903701
2-[4-(4-Aminophenyl)piperazin-1-yl]ethanol;8-bromo-2-chloroquinazoline;2-[4-[4-[(8-bromoquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanol
CID 159536311
8-(3-aminophenyl)-7-methyl-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;8-bromo-7-methyl-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 159909713
8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;bis(N-(4-morpholin-4-ylphenyl)-8-phenylquinazolin-2-amine);phenylboronic acid
CID 159947305
(8-Bromo-2-chloroquinazolin-7-yl)methyl acetate;[8-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;4-(4-methylpiperazin-1-yl)aniline
CID 161030277

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;2,2,2-trifluoroacetaldehyde?
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;2,2,2-trifluoroacetaldehyde (CID 157100026) 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;2,2,2-trifluoroacetaldehyde.
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;2,2,2-trifluoroacetaldehyde?
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;2,2,2-trifluoroacetaldehyde is CCCCO.Cc1ccc2cnc(Cl)nc2c1Br.Cc1ccc2cnc(Nc3ccc(N4CCOCC4)cc3)nc2c1Br.Nc1ccc(N2CCOCC2)cc1.O=CC(F)(F)F.
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;2,2,2-trifluoroacetaldehyde?
The InChIKey is AFQRYCTZJJZCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O.C10H14N2O.C9H6BrClN2.C4H10O.C2HF3O/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;3-2(4,5)1-6/h2-7,12H,8-11H2,1H3,(H,21,22,23);1-4H,5-8,11H2;2-4H,1H3;5H,2-4H2,1H3;1H.
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;2,2,2-trifluoroacetaldehyde?
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 has a molecular weight of 1007.19 g/mol, XLogP of 10.27, 6 rotatable bonds, 3 hydrogen bond donors, and 12 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;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 157100026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).