4-tert-butyl-N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-N-methylbenzamide

C29H31N3O2 — CID 66690015

IUPAC4-tert-butyl-N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-N-methylbenzamide
SMILESCc1ccc(-n2c(CN(C)C(=O)c3ccc(C(C)(C)C)cc3)nc3ccccc3c2=O)c(C)c1
InChIInChI=1S/C29H31N3O2/c1-19-11-16-25(20(2)17-19)32-26(30-24-10-8-7-9-23(24)28(32)34)18-31(6)27(33)21-12-14-22(15-13-21)29(3,4)5/h7-17H,18H2,1-6H3
InChIKeyCYYVTWLXXHNPEB-UHFFFAOYSA-N
MW453.59 g/mol
LogP5.57
Rot. Bonds4

About 4-tert-butyl-N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-N-methylbenzamide

4-tert-butyl-N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-N-methylbenzamide (PubChem CID 66690015) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 4-tert-butyl-N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-N-methylbenzamide
PubChem CID66690015
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Name4-tert-butyl-N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-N-methylbenzamide
SMILESCc1ccc(-n2c(CN(C)C(=O)c3ccc(C(C)(C)C)cc3)nc3ccccc3c2=O)c(C)c1
InChIInChI=1S/C29H31N3O2/c1-19-11-16-25(20(2)17-19)32-26(30-24-10-8-7-9-23(24)28(32)34)18-31(6)27(33)21-12-14-22(15-13-21)29(3,4)5/h7-17H,18H2,1-6H3
InChIKeyCYYVTWLXXHNPEB-UHFFFAOYSA-N
XLogP5.57
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
CID 66690145
2-(aminomethyl)-3-(2,4-dimethylphenyl)quinazolin-4-one
CID 69101971
4-tert-butyl-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethylbenzamide
CID 42720563
4-tert-butyl-N-ethyl-N-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 42718225
4-butyl-N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-N-methylbenzenesulfonamide
CID 66689551
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 8857939
4-tert-butyl-N-methyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide
CID 3941943
3-(2,4-dimethylphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one
CID 5178415
N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-propylbenzamide
CID 42720516
3-(2,4-dimethylphenyl)-2-[(2Z)-2-(1-phenylethylidene)hydrazinyl]quinazolin-4-one
CID 8984212
N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethylbutanamide
CID 42719955
N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide
CID 42728858

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-N-methylbenzamide?
The IUPAC name of 4-tert-butyl-N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-N-methylbenzamide (CID 66690015) is 4-tert-butyl-N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-tert-butyl-N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-N-methylbenzamide?
The canonical SMILES for 4-tert-butyl-N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-N-methylbenzamide is Cc1ccc(-n2c(CN(C)C(=O)c3ccc(C(C)(C)C)cc3)nc3ccccc3c2=O)c(C)c1.
What is the InChIKey of 4-tert-butyl-N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-N-methylbenzamide?
The InChIKey is CYYVTWLXXHNPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-19-11-16-25(20(2)17-19)32-26(30-24-10-8-7-9-23(24)28(32)34)18-31(6)27(33)21-12-14-22(15-13-21)29(3,4)5/h7-17H,18H2,1-6H3.
What are the key properties of 4-tert-butyl-N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-N-methylbenzamide?
4-tert-butyl-N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-N-methylbenzamide has a molecular weight of 453.59 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 66690015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).