N-(benzylideneamino)-4-oxo-3H-quinazoline-2-carboxamide

C16H12N4O2 — CID 135449642

IUPACN-(benzylideneamino)-4-oxo-3H-quinazoline-2-carboxamide
SMILESO=C(NN=Cc1ccccc1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C16H12N4O2/c21-15-12-8-4-5-9-13(12)18-14(19-15)16(22)20-17-10-11-6-2-1-3-7-11/h1-10H,(H,20,22)(H,18,19,21)
InChIKeyIRCLODZTDQSNAF-UHFFFAOYSA-N
MW292.30 g/mol
LogP1.69
Rot. Bonds3

About N-(benzylideneamino)-4-oxo-3H-quinazoline-2-carboxamide

N-(benzylideneamino)-4-oxo-3H-quinazoline-2-carboxamide (PubChem CID 135449642) has the molecular formula C16H12N4O2 and a molecular weight of 292.30 g/mol. Its IUPAC name is N-(benzylideneamino)-4-oxo-3H-quinazoline-2-carboxamide.

Molecular Properties

Compound NameN-(benzylideneamino)-4-oxo-3H-quinazoline-2-carboxamide
PubChem CID135449642
Molecular FormulaC16H12N4O2
Molecular Weight292.30 g/mol
Exact Mass292.10
IUPAC NameN-(benzylideneamino)-4-oxo-3H-quinazoline-2-carboxamide
SMILESO=C(NN=Cc1ccccc1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C16H12N4O2/c21-15-12-8-4-5-9-13(12)18-14(19-15)16(22)20-17-10-11-6-2-1-3-7-11/h1-10H,(H,20,22)(H,18,19,21)
InChIKeyIRCLODZTDQSNAF-UHFFFAOYSA-N
XLogP1.69
TPSA87.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-oxo-N-[(E)-pyridin-4-ylmethylideneamino]-3H-quinazoline-2-carboxamide
CID 135691092
N-[(E)-(4-fluorophenyl)methylideneamino]-4-oxo-3H-quinazoline-2-carboxamide
CID 135691087
N-[(Z)-(2-chlorophenyl)methylideneamino]-4-oxo-3H-quinazoline-2-carboxamide
CID 135788637
N-[(2,5-dichlorophenyl)methylideneamino]-4-oxo-3H-quinazoline-2-carboxamide
CID 135538489
deca-1,2,3,4,5,6,7,8,9-nonaene;hepta-1,2,3,4,5,6-hexaene;4-oxo-N-[(E)-quinolin-7-ylmethylideneamino]-3H-quinazoline-2-carboxamide
CID 176528007
N-(benzylideneamino)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135439186
N-[(Z)-(4-methylphenyl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide
CID 136781521
N-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 137007136
N-(2-aminoethyl)-4-oxo-3H-quinazoline-2-carboxamide
CID 135629189
N-[(Z)-(2-chlorophenyl)methylideneamino]-6-nitro-4-oxo-3H-quinazoline-2-carboxamide
CID 135788542
4-oxo-N-(1-phenylethyl)-3H-quinazoline-2-carboxamide
CID 135653744
N-(1-hydroxypropan-2-yl)-4-oxo-3H-quinazoline-2-carboxamide
CID 136759238

Frequently Asked Questions

What is the IUPAC name of N-(benzylideneamino)-4-oxo-3H-quinazoline-2-carboxamide?
The IUPAC name of N-(benzylideneamino)-4-oxo-3H-quinazoline-2-carboxamide (CID 135449642) is N-(benzylideneamino)-4-oxo-3H-quinazoline-2-carboxamide.
What is the SMILES notation for N-(benzylideneamino)-4-oxo-3H-quinazoline-2-carboxamide?
The canonical SMILES for N-(benzylideneamino)-4-oxo-3H-quinazoline-2-carboxamide is O=C(NN=Cc1ccccc1)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of N-(benzylideneamino)-4-oxo-3H-quinazoline-2-carboxamide?
The InChIKey is IRCLODZTDQSNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O2/c21-15-12-8-4-5-9-13(12)18-14(19-15)16(22)20-17-10-11-6-2-1-3-7-11/h1-10H,(H,20,22)(H,18,19,21).
What are the key properties of N-(benzylideneamino)-4-oxo-3H-quinazoline-2-carboxamide?
N-(benzylideneamino)-4-oxo-3H-quinazoline-2-carboxamide has a molecular weight of 292.30 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylideneamino)-4-oxo-3H-quinazoline-2-carboxamide is sourced from PubChem (CID 135449642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).