2-methyl-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-3-nitrobenzamide

C23H18N4O4 — CID 7294909

IUPAC2-methyl-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2ccc(-n3c(C)nc4ccccc4c3=O)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C23H18N4O4/c1-14-18(7-5-9-21(14)27(30)31)22(28)25-16-10-12-17(13-11-16)26-15(2)24-20-8-4-3-6-19(20)23(26)29/h3-13H,1-2H3,(H,25,28)
InChIKeyASKKMPXMCHKMTR-UHFFFAOYSA-N
MW414.42 g/mol
LogP4.16
Rot. Bonds4

About 2-methyl-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-3-nitrobenzamide

2-methyl-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-3-nitrobenzamide (PubChem CID 7294909) has the molecular formula C23H18N4O4 and a molecular weight of 414.42 g/mol. Its IUPAC name is 2-methyl-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name2-methyl-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-3-nitrobenzamide
PubChem CID7294909
Molecular FormulaC23H18N4O4
Molecular Weight414.42 g/mol
Exact Mass414.13
IUPAC Name2-methyl-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2ccc(-n3c(C)nc4ccccc4c3=O)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C23H18N4O4/c1-14-18(7-5-9-21(14)27(30)31)22(28)25-16-10-12-17(13-11-16)26-15(2)24-20-8-4-3-6-19(20)23(26)29/h3-13H,1-2H3,(H,25,28)
InChIKeyASKKMPXMCHKMTR-UHFFFAOYSA-N
XLogP4.16
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 54.16
H-Bond Donors ≤ 51
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

2-methyl-N-[2-methyl-3-(4-methylphenyl)-4-oxoquinazolin-6-yl]-3-nitrobenzamide
CID 30867420
N-[2-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-2-methyl-3-nitrobenzamide
CID 43988521
N-[3-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-2-nitrobenzamide
CID 7294862
4-methyl-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzamide
CID 7294843
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate
CID 31653327
3-bromo-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzamide
CID 43988551
N-[3-(2-methyl-4-oxoquinazolin-3-yl)phenyl]naphthalene-1-carboxamide
CID 7577795
2-methyl-N-(4-methylphenyl)-3-nitrobenzamide
CID 779960
2-methyl-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]propanamide
CID 7294903
N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]propanamide
CID 7294898
N-[2-fluoro-5-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-2-methyl-3-nitrobenzamide
CID 26842235
4-(2-methyl-4-oxoquinazolin-3-yl)-N-[4-(2-methylpropanoylamino)phenyl]benzamide
CID 39777242

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-3-nitrobenzamide?
The IUPAC name of 2-methyl-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-3-nitrobenzamide (CID 7294909) is 2-methyl-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for 2-methyl-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-3-nitrobenzamide?
The canonical SMILES for 2-methyl-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-3-nitrobenzamide is Cc1c(C(=O)Nc2ccc(-n3c(C)nc4ccccc4c3=O)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-3-nitrobenzamide?
The InChIKey is ASKKMPXMCHKMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O4/c1-14-18(7-5-9-21(14)27(30)31)22(28)25-16-10-12-17(13-11-16)26-15(2)24-20-8-4-3-6-19(20)23(26)29/h3-13H,1-2H3,(H,25,28).
What are the key properties of 2-methyl-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-3-nitrobenzamide?
2-methyl-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-3-nitrobenzamide has a molecular weight of 414.42 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 7294909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).