N-butyl-2-methyl-3-(2-methylphenyl)-4-oxoquinazoline-7-carboxamide

C21H23N3O2 — CID 3057638

IUPACN-butyl-2-methyl-3-(2-methylphenyl)-4-oxoquinazoline-7-carboxamide
SMILESCCCCNC(=O)c1ccc2c(=O)n(-c3ccccc3C)c(C)nc2c1
InChIInChI=1S/C21H23N3O2/c1-4-5-12-22-20(25)16-10-11-17-18(13-16)23-15(3)24(21(17)26)19-9-7-6-8-14(19)2/h6-11,13H,4-5,12H2,1-3H3,(H,22,25)
InChIKeyQTWSMEILZGCDQM-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.53
Rot. Bonds5

About N-butyl-2-methyl-3-(2-methylphenyl)-4-oxoquinazoline-7-carboxamide

N-butyl-2-methyl-3-(2-methylphenyl)-4-oxoquinazoline-7-carboxamide (PubChem CID 3057638) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is N-butyl-2-methyl-3-(2-methylphenyl)-4-oxoquinazoline-7-carboxamide.

Molecular Properties

Compound NameN-butyl-2-methyl-3-(2-methylphenyl)-4-oxoquinazoline-7-carboxamide
PubChem CID3057638
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC NameN-butyl-2-methyl-3-(2-methylphenyl)-4-oxoquinazoline-7-carboxamide
SMILESCCCCNC(=O)c1ccc2c(=O)n(-c3ccccc3C)c(C)nc2c1
InChIInChI=1S/C21H23N3O2/c1-4-5-12-22-20(25)16-10-11-17-18(13-16)23-15(3)24(21(17)26)19-9-7-6-8-14(19)2/h6-11,13H,4-5,12H2,1-3H3,(H,22,25)
InChIKeyQTWSMEILZGCDQM-UHFFFAOYSA-N
XLogP3.53
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-hydroxy-2-methyl-3-(2-methylphenyl)quinazolin-4-one
CID 5377276
N-butyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2588355
N-butyl-3-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-oxoquinazoline-7-carboxamide
CID 46397311
2-[1-(butylamino)ethyl]-3-(2-methylphenyl)quinazolin-4-one
CID 3634718
2-benzylsulfanyl-3-(3-fluorophenyl)-4-oxo-N-propylquinazoline-7-carboxamide
CID 46361887
N-heptyl-2-methyl-1-(3,4,5-trimethoxyphenyl)benzimidazole-5-carboxamide
CID 5059602
3-(4-hydroxy-2-methylphenyl)-2-methylquinazolin-4-one
CID 21143
2-[(4-chlorophenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)-4-oxo-N-propylquinazoline-7-carboxamide
CID 46361951
N-[5-(butylcarbamoyl)-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-methyl-1,3-oxazole-4-carboxamide
CID 130372949
3-benzyl-4-oxo-N-propyl-2-pyrrolidin-1-ylquinazoline-7-carboxamide
CID 53052428
N-pentyl-2,3-diphenylquinoxaline-6-carboxamide
CID 43853055
N-pentylnaphthalene-2-carboxamide
CID 91722098

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-methyl-3-(2-methylphenyl)-4-oxoquinazoline-7-carboxamide?
The IUPAC name of N-butyl-2-methyl-3-(2-methylphenyl)-4-oxoquinazoline-7-carboxamide (CID 3057638) is N-butyl-2-methyl-3-(2-methylphenyl)-4-oxoquinazoline-7-carboxamide.
What is the SMILES notation for N-butyl-2-methyl-3-(2-methylphenyl)-4-oxoquinazoline-7-carboxamide?
The canonical SMILES for N-butyl-2-methyl-3-(2-methylphenyl)-4-oxoquinazoline-7-carboxamide is CCCCNC(=O)c1ccc2c(=O)n(-c3ccccc3C)c(C)nc2c1.
What is the InChIKey of N-butyl-2-methyl-3-(2-methylphenyl)-4-oxoquinazoline-7-carboxamide?
The InChIKey is QTWSMEILZGCDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-4-5-12-22-20(25)16-10-11-17-18(13-16)23-15(3)24(21(17)26)19-9-7-6-8-14(19)2/h6-11,13H,4-5,12H2,1-3H3,(H,22,25).
What are the key properties of N-butyl-2-methyl-3-(2-methylphenyl)-4-oxoquinazoline-7-carboxamide?
N-butyl-2-methyl-3-(2-methylphenyl)-4-oxoquinazoline-7-carboxamide has a molecular weight of 349.43 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-methyl-3-(2-methylphenyl)-4-oxoquinazoline-7-carboxamide is sourced from PubChem (CID 3057638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).