4-bromo-N-[6-chloro-2-(4-methylphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide

C22H17BrClN3O2 — CID 18886973

IUPAC4-bromo-N-[6-chloro-2-(4-methylphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide
SMILESCc1ccc(C2Nc3ccc(Cl)cc3C(=O)N2NC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H17BrClN3O2/c1-13-2-4-14(5-3-13)20-25-19-11-10-17(24)12-18(19)22(29)27(20)26-21(28)15-6-8-16(23)9-7-15/h2-12,20,25H,1H3,(H,26,28)
InChIKeyXVEZTUAUBDBIHS-UHFFFAOYSA-N
MW470.75 g/mol
LogP5.32
Rot. Bonds3

About 4-bromo-N-[6-chloro-2-(4-methylphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide

4-bromo-N-[6-chloro-2-(4-methylphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide (PubChem CID 18886973) has the molecular formula C22H17BrClN3O2 and a molecular weight of 470.75 g/mol. Its IUPAC name is 4-bromo-N-[6-chloro-2-(4-methylphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[6-chloro-2-(4-methylphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide
PubChem CID18886973
Molecular FormulaC22H17BrClN3O2
Molecular Weight470.75 g/mol
Exact Mass469.02
IUPAC Name4-bromo-N-[6-chloro-2-(4-methylphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide
SMILESCc1ccc(C2Nc3ccc(Cl)cc3C(=O)N2NC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H17BrClN3O2/c1-13-2-4-14(5-3-13)20-25-19-11-10-17(24)12-18(19)22(29)27(20)26-21(28)15-6-8-16(23)9-7-15/h2-12,20,25H,1H3,(H,26,28)
InChIKeyXVEZTUAUBDBIHS-UHFFFAOYSA-N
XLogP5.32
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.75
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[6-chloro-2-(4-methylphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide?
The IUPAC name of 4-bromo-N-[6-chloro-2-(4-methylphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide (CID 18886973) is 4-bromo-N-[6-chloro-2-(4-methylphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[6-chloro-2-(4-methylphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide?
The canonical SMILES for 4-bromo-N-[6-chloro-2-(4-methylphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide is Cc1ccc(C2Nc3ccc(Cl)cc3C(=O)N2NC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-bromo-N-[6-chloro-2-(4-methylphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide?
The InChIKey is XVEZTUAUBDBIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrClN3O2/c1-13-2-4-14(5-3-13)20-25-19-11-10-17(24)12-18(19)22(29)27(20)26-21(28)15-6-8-16(23)9-7-15/h2-12,20,25H,1H3,(H,26,28).
What are the key properties of 4-bromo-N-[6-chloro-2-(4-methylphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide?
4-bromo-N-[6-chloro-2-(4-methylphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide has a molecular weight of 470.75 g/mol, XLogP of 5.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[6-chloro-2-(4-methylphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide is sourced from PubChem (CID 18886973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).