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

C23H19BrClN3O4 — CID 18887263

IUPAC4-bromo-N-[6-chloro-2-(3,4-dimethoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide
SMILESCOc1ccc(C2Nc3ccc(Cl)cc3C(=O)N2NC(=O)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C23H19BrClN3O4/c1-31-19-10-5-14(11-20(19)32-2)21-26-18-9-8-16(25)12-17(18)23(30)28(21)27-22(29)13-3-6-15(24)7-4-13/h3-12,21,26H,1-2H3,(H,27,29)
InChIKeyAYWBHJQCTACQNL-UHFFFAOYSA-N
MW516.78 g/mol
LogP5.03
Rot. Bonds5

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

4-bromo-N-[6-chloro-2-(3,4-dimethoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide (PubChem CID 18887263) has the molecular formula C23H19BrClN3O4 and a molecular weight of 516.78 g/mol. Its IUPAC name is 4-bromo-N-[6-chloro-2-(3,4-dimethoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[6-chloro-2-(3,4-dimethoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide
PubChem CID18887263
Molecular FormulaC23H19BrClN3O4
Molecular Weight516.78 g/mol
Exact Mass515.02
IUPAC Name4-bromo-N-[6-chloro-2-(3,4-dimethoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide
SMILESCOc1ccc(C2Nc3ccc(Cl)cc3C(=O)N2NC(=O)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C23H19BrClN3O4/c1-31-19-10-5-14(11-20(19)32-2)21-26-18-9-8-16(25)12-17(18)23(30)28(21)27-22(29)13-3-6-15(24)7-4-13/h3-12,21,26H,1-2H3,(H,27,29)
InChIKeyAYWBHJQCTACQNL-UHFFFAOYSA-N
XLogP5.03
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.78
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[6-chloro-2-(3,4-dimethoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide?
The IUPAC name of 4-bromo-N-[6-chloro-2-(3,4-dimethoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide (CID 18887263) is 4-bromo-N-[6-chloro-2-(3,4-dimethoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[6-chloro-2-(3,4-dimethoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide?
The canonical SMILES for 4-bromo-N-[6-chloro-2-(3,4-dimethoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide is COc1ccc(C2Nc3ccc(Cl)cc3C(=O)N2NC(=O)c2ccc(Br)cc2)cc1OC.
What is the InChIKey of 4-bromo-N-[6-chloro-2-(3,4-dimethoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide?
The InChIKey is AYWBHJQCTACQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrClN3O4/c1-31-19-10-5-14(11-20(19)32-2)21-26-18-9-8-16(25)12-17(18)23(30)28(21)27-22(29)13-3-6-15(24)7-4-13/h3-12,21,26H,1-2H3,(H,27,29).
What are the key properties of 4-bromo-N-[6-chloro-2-(3,4-dimethoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide?
4-bromo-N-[6-chloro-2-(3,4-dimethoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide has a molecular weight of 516.78 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[6-chloro-2-(3,4-dimethoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide is sourced from PubChem (CID 18887263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).