4-bromo-N-[2-(4-tert-butylphenyl)-4-oxoquinazolin-3-yl]benzamide

C25H22BrN3O2 — CID 23968802

IUPAC4-bromo-N-[2-(4-tert-butylphenyl)-4-oxoquinazolin-3-yl]benzamide
SMILESCC(C)(C)c1ccc(-c2nc3ccccc3c(=O)n2NC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C25H22BrN3O2/c1-25(2,3)18-12-8-16(9-13-18)22-27-21-7-5-4-6-20(21)24(31)29(22)28-23(30)17-10-14-19(26)15-11-17/h4-15H,1-3H3,(H,28,30)
InChIKeyJJZHNGKRTZLWQI-UHFFFAOYSA-N
MW476.37 g/mol
LogP5.51
Rot. Bonds3

About 4-bromo-N-[2-(4-tert-butylphenyl)-4-oxoquinazolin-3-yl]benzamide

4-bromo-N-[2-(4-tert-butylphenyl)-4-oxoquinazolin-3-yl]benzamide (PubChem CID 23968802) has the molecular formula C25H22BrN3O2 and a molecular weight of 476.37 g/mol. Its IUPAC name is 4-bromo-N-[2-(4-tert-butylphenyl)-4-oxoquinazolin-3-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-(4-tert-butylphenyl)-4-oxoquinazolin-3-yl]benzamide
PubChem CID23968802
Molecular FormulaC25H22BrN3O2
Molecular Weight476.37 g/mol
Exact Mass475.09
IUPAC Name4-bromo-N-[2-(4-tert-butylphenyl)-4-oxoquinazolin-3-yl]benzamide
SMILESCC(C)(C)c1ccc(-c2nc3ccccc3c(=O)n2NC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C25H22BrN3O2/c1-25(2,3)18-12-8-16(9-13-18)22-27-21-7-5-4-6-20(21)24(31)29(22)28-23(30)17-10-14-19(26)15-11-17/h4-15H,1-3H3,(H,28,30)
InChIKeyJJZHNGKRTZLWQI-UHFFFAOYSA-N
XLogP5.51
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.37
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(4-tert-butylphenyl)-4-oxoquinazolin-3-yl]benzamide?
The IUPAC name of 4-bromo-N-[2-(4-tert-butylphenyl)-4-oxoquinazolin-3-yl]benzamide (CID 23968802) is 4-bromo-N-[2-(4-tert-butylphenyl)-4-oxoquinazolin-3-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[2-(4-tert-butylphenyl)-4-oxoquinazolin-3-yl]benzamide?
The canonical SMILES for 4-bromo-N-[2-(4-tert-butylphenyl)-4-oxoquinazolin-3-yl]benzamide is CC(C)(C)c1ccc(-c2nc3ccccc3c(=O)n2NC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-bromo-N-[2-(4-tert-butylphenyl)-4-oxoquinazolin-3-yl]benzamide?
The InChIKey is JJZHNGKRTZLWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN3O2/c1-25(2,3)18-12-8-16(9-13-18)22-27-21-7-5-4-6-20(21)24(31)29(22)28-23(30)17-10-14-19(26)15-11-17/h4-15H,1-3H3,(H,28,30).
What are the key properties of 4-bromo-N-[2-(4-tert-butylphenyl)-4-oxoquinazolin-3-yl]benzamide?
4-bromo-N-[2-(4-tert-butylphenyl)-4-oxoquinazolin-3-yl]benzamide has a molecular weight of 476.37 g/mol, XLogP of 5.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(4-tert-butylphenyl)-4-oxoquinazolin-3-yl]benzamide is sourced from PubChem (CID 23968802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).