7-[(2-methoxyphenyl)methyl-methylamino]-6-nitro-3H-quinazolin-4-one

C17H16N4O4 — CID 135562754

IUPAC7-[(2-methoxyphenyl)methyl-methylamino]-6-nitro-3H-quinazolin-4-one
SMILESCOc1ccccc1CN(C)c1cc2nc[nH]c(=O)c2cc1[N+](=O)[O-]
InChIInChI=1S/C17H16N4O4/c1-20(9-11-5-3-4-6-16(11)25-2)14-8-13-12(7-15(14)21(23)24)17(22)19-10-18-13/h3-8,10H,9H2,1-2H3,(H,18,19,22)
InChIKeyMVGHZQRRQSNQIU-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.48
Rot. Bonds5

About 7-[(2-methoxyphenyl)methyl-methylamino]-6-nitro-3H-quinazolin-4-one

7-[(2-methoxyphenyl)methyl-methylamino]-6-nitro-3H-quinazolin-4-one (PubChem CID 135562754) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is 7-[(2-methoxyphenyl)methyl-methylamino]-6-nitro-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-[(2-methoxyphenyl)methyl-methylamino]-6-nitro-3H-quinazolin-4-one
PubChem CID135562754
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC Name7-[(2-methoxyphenyl)methyl-methylamino]-6-nitro-3H-quinazolin-4-one
SMILESCOc1ccccc1CN(C)c1cc2nc[nH]c(=O)c2cc1[N+](=O)[O-]
InChIInChI=1S/C17H16N4O4/c1-20(9-11-5-3-4-6-16(11)25-2)14-8-13-12(7-15(14)21(23)24)17(22)19-10-18-13/h3-8,10H,9H2,1-2H3,(H,18,19,22)
InChIKeyMVGHZQRRQSNQIU-UHFFFAOYSA-N
XLogP2.48
TPSA101.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(4-bromophenyl)methyl-methylamino]-6-nitro-3H-quinazolin-4-one
CID 137289198
7-[(3-fluorophenyl)methyl-methylamino]-6-nitro-3H-quinazolin-4-one
CID 135562769
N-(3-methoxypropyl)-2-[methyl-(6-nitro-4-oxo-3H-quinazolin-7-yl)amino]acetamide
CID 135620286
7-[[1-(2-methoxyphenyl)cyclobutyl]methylamino]-6-nitro-3H-quinazolin-4-one
CID 137257525
7-[2-(3,4-dimethoxyphenyl)ethylamino]-6-nitro-3H-quinazolin-4-one
CID 137289182
7-[3-imidazol-1-ylpropyl(methyl)amino]-6-nitro-3H-quinazolin-4-one
CID 137248377
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-2-nitroaniline
CID 9182584
7-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-6-nitro-3H-quinazolin-4-one
CID 135562777
4-[(2-ethoxyphenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 87015782
7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 135877311
7-[[4-(dimethylamino)phenyl]methylamino]-6-nitro-3H-quinazolin-4-one
CID 137289228
6-hydroxy-7-nitro-3H-quinazolin-4-one
CID 135616189

Frequently Asked Questions

What is the IUPAC name of 7-[(2-methoxyphenyl)methyl-methylamino]-6-nitro-3H-quinazolin-4-one?
The IUPAC name of 7-[(2-methoxyphenyl)methyl-methylamino]-6-nitro-3H-quinazolin-4-one (CID 135562754) is 7-[(2-methoxyphenyl)methyl-methylamino]-6-nitro-3H-quinazolin-4-one.
What is the SMILES notation for 7-[(2-methoxyphenyl)methyl-methylamino]-6-nitro-3H-quinazolin-4-one?
The canonical SMILES for 7-[(2-methoxyphenyl)methyl-methylamino]-6-nitro-3H-quinazolin-4-one is COc1ccccc1CN(C)c1cc2nc[nH]c(=O)c2cc1[N+](=O)[O-].
What is the InChIKey of 7-[(2-methoxyphenyl)methyl-methylamino]-6-nitro-3H-quinazolin-4-one?
The InChIKey is MVGHZQRRQSNQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4/c1-20(9-11-5-3-4-6-16(11)25-2)14-8-13-12(7-15(14)21(23)24)17(22)19-10-18-13/h3-8,10H,9H2,1-2H3,(H,18,19,22).
What are the key properties of 7-[(2-methoxyphenyl)methyl-methylamino]-6-nitro-3H-quinazolin-4-one?
7-[(2-methoxyphenyl)methyl-methylamino]-6-nitro-3H-quinazolin-4-one has a molecular weight of 340.34 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-methoxyphenyl)methyl-methylamino]-6-nitro-3H-quinazolin-4-one is sourced from PubChem (CID 135562754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).