7-bromo-6-(3,4-dimethylanilino)quinazoline-5,8-dione

C16H12BrN3O2 — CID 178179695

IUPAC7-bromo-6-(3,4-dimethylanilino)quinazoline-5,8-dione
SMILESCc1ccc(NC2=C(Br)C(=O)c3ncncc3C2=O)cc1C
InChIInChI=1S/C16H12BrN3O2/c1-8-3-4-10(5-9(8)2)20-14-12(17)16(22)13-11(15(14)21)6-18-7-19-13/h3-7,20H,1-2H3
InChIKeyWEISRGNRPGQCDR-UHFFFAOYSA-N
MW358.20 g/mol
LogP3.19
Rot. Bonds2

About 7-bromo-6-(3,4-dimethylanilino)quinazoline-5,8-dione

7-bromo-6-(3,4-dimethylanilino)quinazoline-5,8-dione (PubChem CID 178179695) has the molecular formula C16H12BrN3O2 and a molecular weight of 358.20 g/mol. Its IUPAC name is 7-bromo-6-(3,4-dimethylanilino)quinazoline-5,8-dione.

Molecular Properties

Compound Name7-bromo-6-(3,4-dimethylanilino)quinazoline-5,8-dione
PubChem CID178179695
Molecular FormulaC16H12BrN3O2
Molecular Weight358.20 g/mol
Exact Mass357.01
IUPAC Name7-bromo-6-(3,4-dimethylanilino)quinazoline-5,8-dione
SMILESCc1ccc(NC2=C(Br)C(=O)c3ncncc3C2=O)cc1C
InChIInChI=1S/C16H12BrN3O2/c1-8-3-4-10(5-9(8)2)20-14-12(17)16(22)13-11(15(14)21)6-18-7-19-13/h3-7,20H,1-2H3
InChIKeyWEISRGNRPGQCDR-UHFFFAOYSA-N
XLogP3.19
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.20
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

7-bromo-6-(3-fluoro-4-methylanilino)quinazoline-5,8-dione
CID 178179665
7-bromo-6-(4-fluoro-3-methoxyanilino)quinazoline-5,8-dione
CID 178179603
4-bromo-5-(3,4-dimethylphenyl)pyrimidine
CID 105371046
3,5,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-one
CID 142739996
5-bromo-N-(3-bromo-4-methylphenyl)pyrimidin-4-amine
CID 66318405
5-bromo-N-(4-methyl-3-nitrophenyl)pyrimidin-4-amine
CID 66342408
5-bromo-N-(3,4-dimethylphenyl)-3-nitropyridin-2-amine
CID 63462334
N-(4-bromo-3-methylphenyl)-5-iodopyrimidin-4-amine
CID 66340130
6-N-(4-bromophenyl)-4-N-(3,4-dimethylphenyl)pyrimidine-4,5,6-triamine
CID 22546240
N-[(5-bromo-3-pyridinyl)methyl]-3,4-dimethylaniline
CID 104796669
2-N-(3,4-dimethylphenyl)-4-methylpyridine-2,5-diamine
CID 79020766
N-(3,4-dimethylphenyl)pyridin-3-amine
CID 82537517

Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-(3,4-dimethylanilino)quinazoline-5,8-dione?
The IUPAC name of 7-bromo-6-(3,4-dimethylanilino)quinazoline-5,8-dione (CID 178179695) is 7-bromo-6-(3,4-dimethylanilino)quinazoline-5,8-dione.
What is the SMILES notation for 7-bromo-6-(3,4-dimethylanilino)quinazoline-5,8-dione?
The canonical SMILES for 7-bromo-6-(3,4-dimethylanilino)quinazoline-5,8-dione is Cc1ccc(NC2=C(Br)C(=O)c3ncncc3C2=O)cc1C.
What is the InChIKey of 7-bromo-6-(3,4-dimethylanilino)quinazoline-5,8-dione?
The InChIKey is WEISRGNRPGQCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O2/c1-8-3-4-10(5-9(8)2)20-14-12(17)16(22)13-11(15(14)21)6-18-7-19-13/h3-7,20H,1-2H3.
What are the key properties of 7-bromo-6-(3,4-dimethylanilino)quinazoline-5,8-dione?
7-bromo-6-(3,4-dimethylanilino)quinazoline-5,8-dione has a molecular weight of 358.20 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-(3,4-dimethylanilino)quinazoline-5,8-dione is sourced from PubChem (CID 178179695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).