4-tert-butyl-N-[2-(3,5-dimethoxyphenyl)-4-oxoquinazolin-3-yl]benzamide

C27H27N3O4 — CID 23851582

IUPAC4-tert-butyl-N-[2-(3,5-dimethoxyphenyl)-4-oxoquinazolin-3-yl]benzamide
SMILESCOc1cc(OC)cc(-c2nc3ccccc3c(=O)n2NC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C27H27N3O4/c1-27(2,3)19-12-10-17(11-13-19)25(31)29-30-24(18-14-20(33-4)16-21(15-18)34-5)28-23-9-7-6-8-22(23)26(30)32/h6-16H,1-5H3,(H,29,31)
InChIKeyBLBPBUQIVJFQKM-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.76
Rot. Bonds5

About 4-tert-butyl-N-[2-(3,5-dimethoxyphenyl)-4-oxoquinazolin-3-yl]benzamide

4-tert-butyl-N-[2-(3,5-dimethoxyphenyl)-4-oxoquinazolin-3-yl]benzamide (PubChem CID 23851582) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-(3,5-dimethoxyphenyl)-4-oxoquinazolin-3-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-(3,5-dimethoxyphenyl)-4-oxoquinazolin-3-yl]benzamide
PubChem CID23851582
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name4-tert-butyl-N-[2-(3,5-dimethoxyphenyl)-4-oxoquinazolin-3-yl]benzamide
SMILESCOc1cc(OC)cc(-c2nc3ccccc3c(=O)n2NC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C27H27N3O4/c1-27(2,3)19-12-10-17(11-13-19)25(31)29-30-24(18-14-20(33-4)16-21(15-18)34-5)28-23-9-7-6-8-22(23)26(30)32/h6-16H,1-5H3,(H,29,31)
InChIKeyBLBPBUQIVJFQKM-UHFFFAOYSA-N
XLogP4.76
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(diethylamino)-N-[2-(3,5-dimethoxyphenyl)-4-oxoquinazolin-3-yl]benzamide
CID 6737747
4-methoxy-N-(4-oxo-2-pyridin-4-ylquinazolin-3-yl)benzamide
CID 23797785
4-bromo-N-[2-(4-tert-butylphenyl)-4-oxoquinazolin-3-yl]benzamide
CID 23968802
4-tert-butyl-N-(4-oxo-2-pyridin-2-ylquinazolin-3-yl)benzamide
CID 23854731
N-[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]benzamide
CID 170732468
N-[2-(3-methoxyphenyl)-4-oxoquinazolin-3-yl]-3-methyl-4-nitrobenzamide
CID 23989138
2-chloro-N-[2-(3-methoxyphenyl)-4-oxoquinazolin-3-yl]benzamide
CID 23994102
N-(2-methyl-4-oxoquinazolin-3-yl)benzamide
CID 807598
N-[2-(4-fluorophenyl)-4-oxoquinazolin-3-yl]benzamide
CID 23932693
3-[(4-bromophenyl)methylamino]-2-(3,5-dimethoxyphenyl)quinazolin-4-one
CID 24990560
4-tert-butyl-N-(2-cyclohexyl-4-oxoquinazolin-3-yl)benzamide
CID 23762494
2-bromo-5-methoxy-N-[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]benzamide
CID 6737712

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-(3,5-dimethoxyphenyl)-4-oxoquinazolin-3-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-(3,5-dimethoxyphenyl)-4-oxoquinazolin-3-yl]benzamide (CID 23851582) is 4-tert-butyl-N-[2-(3,5-dimethoxyphenyl)-4-oxoquinazolin-3-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-(3,5-dimethoxyphenyl)-4-oxoquinazolin-3-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-(3,5-dimethoxyphenyl)-4-oxoquinazolin-3-yl]benzamide is COc1cc(OC)cc(-c2nc3ccccc3c(=O)n2NC(=O)c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 4-tert-butyl-N-[2-(3,5-dimethoxyphenyl)-4-oxoquinazolin-3-yl]benzamide?
The InChIKey is BLBPBUQIVJFQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-27(2,3)19-12-10-17(11-13-19)25(31)29-30-24(18-14-20(33-4)16-21(15-18)34-5)28-23-9-7-6-8-22(23)26(30)32/h6-16H,1-5H3,(H,29,31).
What are the key properties of 4-tert-butyl-N-[2-(3,5-dimethoxyphenyl)-4-oxoquinazolin-3-yl]benzamide?
4-tert-butyl-N-[2-(3,5-dimethoxyphenyl)-4-oxoquinazolin-3-yl]benzamide has a molecular weight of 457.53 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-(3,5-dimethoxyphenyl)-4-oxoquinazolin-3-yl]benzamide is sourced from PubChem (CID 23851582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).