N-[2-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-3,5-dinitrobenzamide

C23H17N5O7 — CID 43988567

IUPACN-[2-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-3,5-dinitrobenzamide
SMILESCOc1cc(-n2c(C)nc3ccccc3c2=O)ccc1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C23H17N5O7/c1-13-24-19-6-4-3-5-18(19)23(30)26(13)15-7-8-20(21(12-15)35-2)25-22(29)14-9-16(27(31)32)11-17(10-14)28(33)34/h3-12H,1-2H3,(H,25,29)
InChIKeyIIBRKJBWKYGKRB-UHFFFAOYSA-N
MW475.42 g/mol
LogP3.77
Rot. Bonds6

About N-[2-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-3,5-dinitrobenzamide

N-[2-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-3,5-dinitrobenzamide (PubChem CID 43988567) has the molecular formula C23H17N5O7 and a molecular weight of 475.42 g/mol. Its IUPAC name is N-[2-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[2-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-3,5-dinitrobenzamide
PubChem CID43988567
Molecular FormulaC23H17N5O7
Molecular Weight475.42 g/mol
Exact Mass475.11
IUPAC NameN-[2-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-3,5-dinitrobenzamide
SMILESCOc1cc(-n2c(C)nc3ccccc3c2=O)ccc1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C23H17N5O7/c1-13-24-19-6-4-3-5-18(19)23(30)26(13)15-7-8-20(21(12-15)35-2)25-22(29)14-9-16(27(31)32)11-17(10-14)28(33)34/h3-12H,1-2H3,(H,25,29)
InChIKeyIIBRKJBWKYGKRB-UHFFFAOYSA-N
XLogP3.77
TPSA159.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.42
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

3,4,5-trimethoxy-N-[2-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzamide
CID 43988488
N-[2-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-2-methyl-3-nitrobenzamide
CID 43988521
4-butoxy-N-[2-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzamide
CID 43988524
2-chloro-N-[2-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-5-nitrobenzenesulfonamide
CID 30600640
N-[2-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-2-phenoxyacetamide
CID 43988539
N-[2-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]methanesulfonamide
CID 30600489
N-(5-cyano-2-methoxyphenyl)-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide
CID 49182677
N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-2,3-dimethoxybenzamide
CID 16830447
N-[2-fluoro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-methylbenzamide
CID 7593064
N-[2-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]thiophene-2-sulfonamide
CID 30600704
methyl 3-[[4-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]amino]thiophene-2-carboxylate
CID 36670505
(3-nitrophenyl)methyl 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate
CID 31652699

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[2-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-3,5-dinitrobenzamide (CID 43988567) is N-[2-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[2-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[2-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-3,5-dinitrobenzamide is COc1cc(-n2c(C)nc3ccccc3c2=O)ccc1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-3,5-dinitrobenzamide?
The InChIKey is IIBRKJBWKYGKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O7/c1-13-24-19-6-4-3-5-18(19)23(30)26(13)15-7-8-20(21(12-15)35-2)25-22(29)14-9-16(27(31)32)11-17(10-14)28(33)34/h3-12H,1-2H3,(H,25,29).
What are the key properties of N-[2-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-3,5-dinitrobenzamide?
N-[2-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-3,5-dinitrobenzamide has a molecular weight of 475.42 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 43988567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).