1-[4-[(6-bromoquinazolin-4-yl)amino]phenyl]ethanone

C16H12BrN3O — CID 702723

IUPAC1-[4-[(6-bromoquinazolin-4-yl)amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2ncnc3ccc(Br)cc23)cc1
InChIInChI=1S/C16H12BrN3O/c1-10(21)11-2-5-13(6-3-11)20-16-14-8-12(17)4-7-15(14)18-9-19-16/h2-9H,1H3,(H,18,19,20)
InChIKeyRSFYRIZKZDOATQ-UHFFFAOYSA-N
MW342.20 g/mol
LogP4.34
Rot. Bonds3

About 1-[4-[(6-bromoquinazolin-4-yl)amino]phenyl]ethanone

1-[4-[(6-bromoquinazolin-4-yl)amino]phenyl]ethanone (PubChem CID 702723) has the molecular formula C16H12BrN3O and a molecular weight of 342.20 g/mol. Its IUPAC name is 1-[4-[(6-bromoquinazolin-4-yl)amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(6-bromoquinazolin-4-yl)amino]phenyl]ethanone
PubChem CID702723
Molecular FormulaC16H12BrN3O
Molecular Weight342.20 g/mol
Exact Mass341.02
IUPAC Name1-[4-[(6-bromoquinazolin-4-yl)amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2ncnc3ccc(Br)cc23)cc1
InChIInChI=1S/C16H12BrN3O/c1-10(21)11-2-5-13(6-3-11)20-16-14-8-12(17)4-7-15(14)18-9-19-16/h2-9H,1H3,(H,18,19,20)
InChIKeyRSFYRIZKZDOATQ-UHFFFAOYSA-N
XLogP4.34
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.20
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-bromo-N-[4-[(E)-2-phenylethenyl]phenyl]quinazolin-4-amine
CID 53482314
4-[(6-iodoquinazolin-4-yl)amino]benzoic acid
CID 7137666
1-[4-[[5-amino-6-[(5-bromo-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 19147207
N-[4-(4-bromoanilino)quinazolin-6-yl]prop-2-enamide
CID 15159375
1-[4-(4-bromoanilino)phenyl]ethanone
CID 11543832
4-[2-[[4-(4-bromoanilino)quinazolin-6-yl]amino]-2-oxoethyl]-N-hydroxybenzamide
CID 164578004
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-methoxybenzamide
CID 71761877
1-[4-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]phenyl]ethanone;ethane
CID 142929534
[3-[(6-bromoquinazolin-4-yl)amino]phenyl] 4-fluorobenzoate
CID 23883890
ethyl 4-(4-acetylanilino)-6-bromoquinoline-3-carboxylate
CID 1189464
(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxopent-2-enamide
CID 5329078
6-bromo-N-(1-tert-butylpyrazol-4-yl)quinazolin-4-amine
CID 86946152

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6-bromoquinazolin-4-yl)amino]phenyl]ethanone?
The IUPAC name of 1-[4-[(6-bromoquinazolin-4-yl)amino]phenyl]ethanone (CID 702723) is 1-[4-[(6-bromoquinazolin-4-yl)amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(6-bromoquinazolin-4-yl)amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[(6-bromoquinazolin-4-yl)amino]phenyl]ethanone is CC(=O)c1ccc(Nc2ncnc3ccc(Br)cc23)cc1.
What is the InChIKey of 1-[4-[(6-bromoquinazolin-4-yl)amino]phenyl]ethanone?
The InChIKey is RSFYRIZKZDOATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O/c1-10(21)11-2-5-13(6-3-11)20-16-14-8-12(17)4-7-15(14)18-9-19-16/h2-9H,1H3,(H,18,19,20).
What are the key properties of 1-[4-[(6-bromoquinazolin-4-yl)amino]phenyl]ethanone?
1-[4-[(6-bromoquinazolin-4-yl)amino]phenyl]ethanone has a molecular weight of 342.20 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(6-bromoquinazolin-4-yl)amino]phenyl]ethanone is sourced from PubChem (CID 702723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).