4-[4-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperazin-1-yl]benzamide

C19H18N6O4 — CID 137271171

IUPAC4-[4-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperazin-1-yl]benzamide
SMILESNC(=O)c1ccc(N2CCN(c3cc4nc[nH]c(=O)c4cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C19H18N6O4/c20-18(26)12-1-3-13(4-2-12)23-5-7-24(8-6-23)16-10-15-14(9-17(16)25(28)29)19(27)22-11-21-15/h1-4,9-11H,5-8H2,(H2,20,26)(H,21,22,27)
InChIKeyLLTPHAQEWFAIQL-UHFFFAOYSA-N
MW394.39 g/mol
LogP1.26
Rot. Bonds4

About 4-[4-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperazin-1-yl]benzamide

4-[4-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperazin-1-yl]benzamide (PubChem CID 137271171) has the molecular formula C19H18N6O4 and a molecular weight of 394.39 g/mol. Its IUPAC name is 4-[4-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperazin-1-yl]benzamide.

Molecular Properties

Compound Name4-[4-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperazin-1-yl]benzamide
PubChem CID137271171
Molecular FormulaC19H18N6O4
Molecular Weight394.39 g/mol
Exact Mass394.14
IUPAC Name4-[4-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperazin-1-yl]benzamide
SMILESNC(=O)c1ccc(N2CCN(c3cc4nc[nH]c(=O)c4cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C19H18N6O4/c20-18(26)12-1-3-13(4-2-12)23-5-7-24(8-6-23)16-10-15-14(9-17(16)25(28)29)19(27)22-11-21-15/h1-4,9-11H,5-8H2,(H2,20,26)(H,21,22,27)
InChIKeyLLTPHAQEWFAIQL-UHFFFAOYSA-N
XLogP1.26
TPSA138.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 51.26
H-Bond Donors ≤ 52
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

4-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]benzamide
CID 133307548
7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 135931380
6-nitro-7-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-3H-quinazolin-4-one
CID 135620456
7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 135877311
7-[4-(2-methylphenyl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 137268162
7-[3-(1-hydroxyethyl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 137268711
7-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 135620404
7-(2,3-dimethylpyrrolidin-1-yl)-6-nitro-3H-quinazolin-4-one
CID 137263206
6-nitro-7-[3-(phenoxymethyl)piperidin-1-yl]-3H-quinazolin-4-one
CID 137258171
7-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 137263083
6-nitro-7-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]-3H-quinazolin-4-one
CID 137257777
N-(5-chloro-2-pyridinyl)-1-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperidine-3-carboxamide
CID 137262365

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperazin-1-yl]benzamide?
The IUPAC name of 4-[4-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperazin-1-yl]benzamide (CID 137271171) is 4-[4-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperazin-1-yl]benzamide.
What is the SMILES notation for 4-[4-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperazin-1-yl]benzamide?
The canonical SMILES for 4-[4-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperazin-1-yl]benzamide is NC(=O)c1ccc(N2CCN(c3cc4nc[nH]c(=O)c4cc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 4-[4-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperazin-1-yl]benzamide?
The InChIKey is LLTPHAQEWFAIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O4/c20-18(26)12-1-3-13(4-2-12)23-5-7-24(8-6-23)16-10-15-14(9-17(16)25(28)29)19(27)22-11-21-15/h1-4,9-11H,5-8H2,(H2,20,26)(H,21,22,27).
What are the key properties of 4-[4-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperazin-1-yl]benzamide?
4-[4-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperazin-1-yl]benzamide has a molecular weight of 394.39 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperazin-1-yl]benzamide is sourced from PubChem (CID 137271171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).