N-[2-(6-methyl-2-pyridinyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-4-nitrobenzamide

C21H17N5O4 — CID 3402653

IUPACN-[2-(6-methyl-2-pyridinyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-4-nitrobenzamide
SMILESCc1cccc(C2Nc3ccccc3C(=O)N2NC(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C21H17N5O4/c1-13-5-4-8-18(22-13)19-23-17-7-3-2-6-16(17)21(28)25(19)24-20(27)14-9-11-15(12-10-14)26(29)30/h2-12,19,23H,1H3,(H,24,27)
InChIKeyNDUDDYRBTWBKPT-UHFFFAOYSA-N
MW403.40 g/mol
LogP3.21
Rot. Bonds4

About N-[2-(6-methyl-2-pyridinyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-4-nitrobenzamide

N-[2-(6-methyl-2-pyridinyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-4-nitrobenzamide (PubChem CID 3402653) has the molecular formula C21H17N5O4 and a molecular weight of 403.40 g/mol. Its IUPAC name is N-[2-(6-methyl-2-pyridinyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(6-methyl-2-pyridinyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-4-nitrobenzamide
PubChem CID3402653
Molecular FormulaC21H17N5O4
Molecular Weight403.40 g/mol
Exact Mass403.13
IUPAC NameN-[2-(6-methyl-2-pyridinyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-4-nitrobenzamide
SMILESCc1cccc(C2Nc3ccccc3C(=O)N2NC(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C21H17N5O4/c1-13-5-4-8-18(22-13)19-23-17-7-3-2-6-16(17)21(28)25(19)24-20(27)14-9-11-15(12-10-14)26(29)30/h2-12,19,23H,1H3,(H,24,27)
InChIKeyNDUDDYRBTWBKPT-UHFFFAOYSA-N
XLogP3.21
TPSA117.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 53.21
H-Bond Donors ≤ 52
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

N-[2-(furan-3-yl)-4-oxo-1,2-dihydroquinazolin-3-yl]-4-nitrobenzamide
CID 3537495
4-nitro-N-(4-oxo-2-propan-2-yl-1,2-dihydroquinazolin-3-yl)benzamide
CID 18886975
N-[2-(4,5-dimethoxy-2-nitrophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide
CID 3577709
(2S)-3-(4-fluorophenyl)-2-(6-methyl-2-pyridinyl)-1,2-dihydroquinazolin-4-one
CID 847899
N-(4-oxo-2-thiophen-2-yl-1,2-dihydroquinazolin-3-yl)benzamide
CID 4574683
(2R)-3-cyclopropyl-2-(4-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9012085
N-[(2R)-6-bromo-2-(2-hydroxy-5-nitrophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-4-phenylmethoxybenzamide
CID 7027450
N-[(2R)-4-oxo-2-(2-phenylmethoxyphenyl)-1,2-dihydroquinazolin-3-yl]pyridine-4-carboxamide
CID 1009592
N-(6-chloro-4-oxo-2-phenyl-1,2-dihydroquinazolin-3-yl)-4-methylbenzamide
CID 18886863
N-[2-(5-bromo-2-hydroxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide
CID 4258553
N-(2-methyl-1,3-dioxoisoindol-4-yl)-4-nitrobenzamide
CID 23904747
3-hydroxy-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 2872744

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-methyl-2-pyridinyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-4-nitrobenzamide?
The IUPAC name of N-[2-(6-methyl-2-pyridinyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-4-nitrobenzamide (CID 3402653) is N-[2-(6-methyl-2-pyridinyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[2-(6-methyl-2-pyridinyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-4-nitrobenzamide?
The canonical SMILES for N-[2-(6-methyl-2-pyridinyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-4-nitrobenzamide is Cc1cccc(C2Nc3ccccc3C(=O)N2NC(=O)c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of N-[2-(6-methyl-2-pyridinyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-4-nitrobenzamide?
The InChIKey is NDUDDYRBTWBKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O4/c1-13-5-4-8-18(22-13)19-23-17-7-3-2-6-16(17)21(28)25(19)24-20(27)14-9-11-15(12-10-14)26(29)30/h2-12,19,23H,1H3,(H,24,27).
What are the key properties of N-[2-(6-methyl-2-pyridinyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-4-nitrobenzamide?
N-[2-(6-methyl-2-pyridinyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-4-nitrobenzamide has a molecular weight of 403.40 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-methyl-2-pyridinyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-4-nitrobenzamide is sourced from PubChem (CID 3402653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).