N-[2-(4,5-dimethoxy-2-nitrophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide

C23H20N4O6 — CID 3577709

IUPACN-[2-(4,5-dimethoxy-2-nitrophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide
SMILESCOc1cc(C2Nc3ccccc3C(=O)N2NC(=O)c2ccccc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C23H20N4O6/c1-32-19-12-16(18(27(30)31)13-20(19)33-2)21-24-17-11-7-6-10-15(17)23(29)26(21)25-22(28)14-8-4-3-5-9-14/h3-13,21,24H,1-2H3,(H,25,28)
InChIKeyWWWKTCVDZFZVIP-UHFFFAOYSA-N
MW448.44 g/mol
LogP3.52
Rot. Bonds6

About N-[2-(4,5-dimethoxy-2-nitrophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide

N-[2-(4,5-dimethoxy-2-nitrophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide (PubChem CID 3577709) has the molecular formula C23H20N4O6 and a molecular weight of 448.44 g/mol. Its IUPAC name is N-[2-(4,5-dimethoxy-2-nitrophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide.

Molecular Properties

Compound NameN-[2-(4,5-dimethoxy-2-nitrophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide
PubChem CID3577709
Molecular FormulaC23H20N4O6
Molecular Weight448.44 g/mol
Exact Mass448.14
IUPAC NameN-[2-(4,5-dimethoxy-2-nitrophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide
SMILESCOc1cc(C2Nc3ccccc3C(=O)N2NC(=O)c2ccccc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C23H20N4O6/c1-32-19-12-16(18(27(30)31)13-20(19)33-2)21-24-17-11-7-6-10-15(17)23(29)26(21)25-22(28)14-8-4-3-5-9-14/h3-13,21,24H,1-2H3,(H,25,28)
InChIKeyWWWKTCVDZFZVIP-UHFFFAOYSA-N
XLogP3.52
TPSA123.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 53.52
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

(2S)-3-benzyl-2-(4,5-dimethoxy-2-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9011827
N-[2-(5-bromo-2-hydroxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide
CID 4258553
N-[(2S)-2-(2-bromo-5-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-3,4,5-trimethoxybenzamide
CID 1010260
N-(4-oxo-2-thiophen-2-yl-1,2-dihydroquinazolin-3-yl)benzamide
CID 4574683
N-[2-(furan-3-yl)-4-oxo-1,2-dihydroquinazolin-3-yl]-4-nitrobenzamide
CID 3537495
N-[2-(6-methyl-2-pyridinyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-4-nitrobenzamide
CID 3402653
N-[2-(5-ethoxy-2-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-3,4,5-trimethoxybenzamide
CID 3487606
3-bromo-N-[2-(4-hydroxy-3-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide
CID 71741088
N-[(2R)-4-oxo-2-(2-phenylmethoxyphenyl)-1,2-dihydroquinazolin-3-yl]pyridine-4-carboxamide
CID 1009592
(2R)-2-(4-hydroxy-5-methoxy-2-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 25355991
4-nitro-N-(4-oxo-2-propan-2-yl-1,2-dihydroquinazolin-3-yl)benzamide
CID 18886975
N-[2-(3,4-dimethoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-2-phenylacetamide
CID 18887257

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,5-dimethoxy-2-nitrophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide?
The IUPAC name of N-[2-(4,5-dimethoxy-2-nitrophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide (CID 3577709) is N-[2-(4,5-dimethoxy-2-nitrophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide.
What is the SMILES notation for N-[2-(4,5-dimethoxy-2-nitrophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide?
The canonical SMILES for N-[2-(4,5-dimethoxy-2-nitrophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide is COc1cc(C2Nc3ccccc3C(=O)N2NC(=O)c2ccccc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-[2-(4,5-dimethoxy-2-nitrophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide?
The InChIKey is WWWKTCVDZFZVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O6/c1-32-19-12-16(18(27(30)31)13-20(19)33-2)21-24-17-11-7-6-10-15(17)23(29)26(21)25-22(28)14-8-4-3-5-9-14/h3-13,21,24H,1-2H3,(H,25,28).
What are the key properties of N-[2-(4,5-dimethoxy-2-nitrophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide?
N-[2-(4,5-dimethoxy-2-nitrophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide has a molecular weight of 448.44 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,5-dimethoxy-2-nitrophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide is sourced from PubChem (CID 3577709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).