7-[(4-bromophenyl)methyl-methylamino]-6-nitro-3H-quinazolin-4-one

C16H13BrN4O3 — CID 137289198

IUPAC7-[(4-bromophenyl)methyl-methylamino]-6-nitro-3H-quinazolin-4-one
SMILESCN(Cc1ccc(Br)cc1)c1cc2nc[nH]c(=O)c2cc1[N+](=O)[O-]
InChIInChI=1S/C16H13BrN4O3/c1-20(8-10-2-4-11(17)5-3-10)14-7-13-12(6-15(14)21(23)24)16(22)19-9-18-13/h2-7,9H,8H2,1H3,(H,18,19,22)
InChIKeyOUTFVOLOYFDKLG-UHFFFAOYSA-N
MW389.21 g/mol
LogP3.23
Rot. Bonds4

About 7-[(4-bromophenyl)methyl-methylamino]-6-nitro-3H-quinazolin-4-one

7-[(4-bromophenyl)methyl-methylamino]-6-nitro-3H-quinazolin-4-one (PubChem CID 137289198) has the molecular formula C16H13BrN4O3 and a molecular weight of 389.21 g/mol. Its IUPAC name is 7-[(4-bromophenyl)methyl-methylamino]-6-nitro-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-[(4-bromophenyl)methyl-methylamino]-6-nitro-3H-quinazolin-4-one
PubChem CID137289198
Molecular FormulaC16H13BrN4O3
Molecular Weight389.21 g/mol
Exact Mass388.02
IUPAC Name7-[(4-bromophenyl)methyl-methylamino]-6-nitro-3H-quinazolin-4-one
SMILESCN(Cc1ccc(Br)cc1)c1cc2nc[nH]c(=O)c2cc1[N+](=O)[O-]
InChIInChI=1S/C16H13BrN4O3/c1-20(8-10-2-4-11(17)5-3-10)14-7-13-12(6-15(14)21(23)24)16(22)19-9-18-13/h2-7,9H,8H2,1H3,(H,18,19,22)
InChIKeyOUTFVOLOYFDKLG-UHFFFAOYSA-N
XLogP3.23
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.21
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-[(3-fluorophenyl)methyl-methylamino]-6-nitro-3H-quinazolin-4-one
CID 135562769
7-[(2-methoxyphenyl)methyl-methylamino]-6-nitro-3H-quinazolin-4-one
CID 135562754
7-[3-imidazol-1-ylpropyl(methyl)amino]-6-nitro-3H-quinazolin-4-one
CID 137248377
7-[[4-(dimethylamino)phenyl]methylamino]-6-nitro-3H-quinazolin-4-one
CID 137289228
N-(3-methoxypropyl)-2-[methyl-(6-nitro-4-oxo-3H-quinazolin-7-yl)amino]acetamide
CID 135620286
4-bromo-N-methyl-2-nitro-N-(pyridin-4-ylmethyl)aniline
CID 60724776
N-[(4-bromophenyl)methyl]-N-methyl-8-nitroisoquinolin-5-amine
CID 31055462
7-[(4-methylsulfanylphenyl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 137261833
7-[(4-chlorophenyl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 137289174
7-[3-(3-bromophenyl)propylamino]-6-nitro-3H-quinazolin-4-one
CID 137268220
6-bromo-8-nitro-3H-quinazolin-4-one
CID 137317043
6-hydroxy-7-nitro-3H-quinazolin-4-one
CID 135616189

Frequently Asked Questions

What is the IUPAC name of 7-[(4-bromophenyl)methyl-methylamino]-6-nitro-3H-quinazolin-4-one?
The IUPAC name of 7-[(4-bromophenyl)methyl-methylamino]-6-nitro-3H-quinazolin-4-one (CID 137289198) is 7-[(4-bromophenyl)methyl-methylamino]-6-nitro-3H-quinazolin-4-one.
What is the SMILES notation for 7-[(4-bromophenyl)methyl-methylamino]-6-nitro-3H-quinazolin-4-one?
The canonical SMILES for 7-[(4-bromophenyl)methyl-methylamino]-6-nitro-3H-quinazolin-4-one is CN(Cc1ccc(Br)cc1)c1cc2nc[nH]c(=O)c2cc1[N+](=O)[O-].
What is the InChIKey of 7-[(4-bromophenyl)methyl-methylamino]-6-nitro-3H-quinazolin-4-one?
The InChIKey is OUTFVOLOYFDKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN4O3/c1-20(8-10-2-4-11(17)5-3-10)14-7-13-12(6-15(14)21(23)24)16(22)19-9-18-13/h2-7,9H,8H2,1H3,(H,18,19,22).
What are the key properties of 7-[(4-bromophenyl)methyl-methylamino]-6-nitro-3H-quinazolin-4-one?
7-[(4-bromophenyl)methyl-methylamino]-6-nitro-3H-quinazolin-4-one has a molecular weight of 389.21 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-bromophenyl)methyl-methylamino]-6-nitro-3H-quinazolin-4-one is sourced from PubChem (CID 137289198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).