7-[3-imidazol-1-ylpropyl(methyl)amino]-6-nitro-3H-quinazolin-4-one

C15H16N6O3 — CID 137248377

IUPAC7-[3-imidazol-1-ylpropyl(methyl)amino]-6-nitro-3H-quinazolin-4-one
SMILESCN(CCCn1ccnc1)c1cc2nc[nH]c(=O)c2cc1[N+](=O)[O-]
InChIInChI=1S/C15H16N6O3/c1-19(4-2-5-20-6-3-16-10-20)13-8-12-11(7-14(13)21(23)24)15(22)18-9-17-12/h3,6-10H,2,4-5H2,1H3,(H,17,18,22)
InChIKeyMVKKIABUYIESKV-UHFFFAOYSA-N
MW328.33 g/mol
LogP1.55
Rot. Bonds6

About 7-[3-imidazol-1-ylpropyl(methyl)amino]-6-nitro-3H-quinazolin-4-one

7-[3-imidazol-1-ylpropyl(methyl)amino]-6-nitro-3H-quinazolin-4-one (PubChem CID 137248377) has the molecular formula C15H16N6O3 and a molecular weight of 328.33 g/mol. Its IUPAC name is 7-[3-imidazol-1-ylpropyl(methyl)amino]-6-nitro-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-[3-imidazol-1-ylpropyl(methyl)amino]-6-nitro-3H-quinazolin-4-one
PubChem CID137248377
Molecular FormulaC15H16N6O3
Molecular Weight328.33 g/mol
Exact Mass328.13
IUPAC Name7-[3-imidazol-1-ylpropyl(methyl)amino]-6-nitro-3H-quinazolin-4-one
SMILESCN(CCCn1ccnc1)c1cc2nc[nH]c(=O)c2cc1[N+](=O)[O-]
InChIInChI=1S/C15H16N6O3/c1-19(4-2-5-20-6-3-16-10-20)13-8-12-11(7-14(13)21(23)24)15(22)18-9-17-12/h3,6-10H,2,4-5H2,1H3,(H,17,18,22)
InChIKeyMVKKIABUYIESKV-UHFFFAOYSA-N
XLogP1.55
TPSA109.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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
N-(3-imidazol-1-ylpropyl)-N-methyl-5-nitroquinolin-8-amine
CID 133376544
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
N-(3-methoxypropyl)-2-[methyl-(6-nitro-4-oxo-3H-quinazolin-7-yl)amino]acetamide
CID 135620286
7-(2-imidazol-1-ylethoxy)-6-methoxy-3H-quinazolin-4-one
CID 135490844
2-fluoro-N-(3-imidazol-1-ylpropyl)-N-methyl-4-nitroaniline
CID 133376629
6-hydroxy-7-nitro-3H-quinazolin-4-one
CID 135616189
7-(1-methylpyrazol-4-yl)-6-nitro-3H-quinazolin-4-one
CID 146268491
7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 135931380
7-[[4-(dimethylamino)phenyl]methylamino]-6-nitro-3H-quinazolin-4-one
CID 137289228
N-(3-imidazol-1-ylpropyl)-N,2-dimethylquinolin-4-amine
CID 133376584

Frequently Asked Questions

What is the IUPAC name of 7-[3-imidazol-1-ylpropyl(methyl)amino]-6-nitro-3H-quinazolin-4-one?
The IUPAC name of 7-[3-imidazol-1-ylpropyl(methyl)amino]-6-nitro-3H-quinazolin-4-one (CID 137248377) is 7-[3-imidazol-1-ylpropyl(methyl)amino]-6-nitro-3H-quinazolin-4-one.
What is the SMILES notation for 7-[3-imidazol-1-ylpropyl(methyl)amino]-6-nitro-3H-quinazolin-4-one?
The canonical SMILES for 7-[3-imidazol-1-ylpropyl(methyl)amino]-6-nitro-3H-quinazolin-4-one is CN(CCCn1ccnc1)c1cc2nc[nH]c(=O)c2cc1[N+](=O)[O-].
What is the InChIKey of 7-[3-imidazol-1-ylpropyl(methyl)amino]-6-nitro-3H-quinazolin-4-one?
The InChIKey is MVKKIABUYIESKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O3/c1-19(4-2-5-20-6-3-16-10-20)13-8-12-11(7-14(13)21(23)24)15(22)18-9-17-12/h3,6-10H,2,4-5H2,1H3,(H,17,18,22).
What are the key properties of 7-[3-imidazol-1-ylpropyl(methyl)amino]-6-nitro-3H-quinazolin-4-one?
7-[3-imidazol-1-ylpropyl(methyl)amino]-6-nitro-3H-quinazolin-4-one has a molecular weight of 328.33 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-imidazol-1-ylpropyl(methyl)amino]-6-nitro-3H-quinazolin-4-one is sourced from PubChem (CID 137248377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).