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

C17H15BrN4O3 — CID 137268220

IUPAC7-[3-(3-bromophenyl)propylamino]-6-nitro-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2cc(NCCCc3cccc(Br)c3)c([N+](=O)[O-])cc12
InChIInChI=1S/C17H15BrN4O3/c18-12-5-1-3-11(7-12)4-2-6-19-15-9-14-13(8-16(15)22(24)25)17(23)21-10-20-14/h1,3,5,7-10,19H,2,4,6H2,(H,20,21,23)
InChIKeyQHUAGPMDLGWTGY-UHFFFAOYSA-N
MW403.24 g/mol
LogP3.64
Rot. Bonds6

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

7-[3-(3-bromophenyl)propylamino]-6-nitro-3H-quinazolin-4-one (PubChem CID 137268220) has the molecular formula C17H15BrN4O3 and a molecular weight of 403.24 g/mol. Its IUPAC name is 7-[3-(3-bromophenyl)propylamino]-6-nitro-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-[3-(3-bromophenyl)propylamino]-6-nitro-3H-quinazolin-4-one
PubChem CID137268220
Molecular FormulaC17H15BrN4O3
Molecular Weight403.24 g/mol
Exact Mass402.03
IUPAC Name7-[3-(3-bromophenyl)propylamino]-6-nitro-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2cc(NCCCc3cccc(Br)c3)c([N+](=O)[O-])cc12
InChIInChI=1S/C17H15BrN4O3/c18-12-5-1-3-11(7-12)4-2-6-19-15-9-14-13(8-16(15)22(24)25)17(23)21-10-20-14/h1,3,5,7-10,19H,2,4,6H2,(H,20,21,23)
InChIKeyQHUAGPMDLGWTGY-UHFFFAOYSA-N
XLogP3.64
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.24
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[2-(3-chlorophenyl)ethylamino]-6-nitro-3H-quinazolin-4-one
CID 137289206
7-[2-(3,4-dimethoxyphenyl)ethylamino]-6-nitro-3H-quinazolin-4-one
CID 137289182
6-nitro-7-[3-[(1R)-1-phenylethoxy]propylamino]-3H-quinazolin-4-one
CID 136820401
7-[3-(2-hydroxycyclohexyl)propylamino]-6-nitro-3H-quinazolin-4-one
CID 137265030
7-[(4-chlorophenyl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 137289174
7-(2-ethylsulfinylethylamino)-6-nitro-3H-quinazolin-4-one
CID 137010029
6-nitro-7-(2-prop-2-enylsulfanylethylamino)-3H-quinazolin-4-one
CID 137272757
7-[2-(5-methyl-1,3-thiazol-2-yl)ethylamino]-6-nitro-3H-quinazolin-4-one
CID 137275485
7-[2-(4-chlorophenyl)sulfanylethylamino]-6-nitro-3H-quinazolin-4-one
CID 137289216
7-[[4-(dimethylamino)phenyl]methylamino]-6-nitro-3H-quinazolin-4-one
CID 137289228
6-nitro-7-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-3H-quinazolin-4-one
CID 137289225
7-[(2,2-difluoro-3-hydroxypropyl)amino]-6-nitro-3H-quinazolin-4-one
CID 136785570

Frequently Asked Questions

What is the IUPAC name of 7-[3-(3-bromophenyl)propylamino]-6-nitro-3H-quinazolin-4-one?
The IUPAC name of 7-[3-(3-bromophenyl)propylamino]-6-nitro-3H-quinazolin-4-one (CID 137268220) is 7-[3-(3-bromophenyl)propylamino]-6-nitro-3H-quinazolin-4-one.
What is the SMILES notation for 7-[3-(3-bromophenyl)propylamino]-6-nitro-3H-quinazolin-4-one?
The canonical SMILES for 7-[3-(3-bromophenyl)propylamino]-6-nitro-3H-quinazolin-4-one is O=c1[nH]cnc2cc(NCCCc3cccc(Br)c3)c([N+](=O)[O-])cc12.
What is the InChIKey of 7-[3-(3-bromophenyl)propylamino]-6-nitro-3H-quinazolin-4-one?
The InChIKey is QHUAGPMDLGWTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4O3/c18-12-5-1-3-11(7-12)4-2-6-19-15-9-14-13(8-16(15)22(24)25)17(23)21-10-20-14/h1,3,5,7-10,19H,2,4,6H2,(H,20,21,23).
What are the key properties of 7-[3-(3-bromophenyl)propylamino]-6-nitro-3H-quinazolin-4-one?
7-[3-(3-bromophenyl)propylamino]-6-nitro-3H-quinazolin-4-one has a molecular weight of 403.24 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(3-bromophenyl)propylamino]-6-nitro-3H-quinazolin-4-one is sourced from PubChem (CID 137268220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).