4-[(7-bromo-2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[2-hydroxy-1-(3-nitrophenyl)ethyl]benzamide

C28H24BrN5O5 — CID 135674998

About 4-[(7-bromo-2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[2-hydroxy-1-(3-nitrophenyl)ethyl]benzamide

4-[(7-bromo-2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[2-hydroxy-1-(3-nitrophenyl)ethyl]benzamide (PubChem CID 135674998) has the molecular formula C28H24BrN5O5 and a molecular weight of 590.43 g/mol. Its IUPAC name is 4-[(7-bromo-2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[2-hydroxy-1-(3-nitrophenyl)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[(7-bromo-2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[2-hydroxy-1-(3-nitrophenyl)ethyl]benzamide
• PubChem CID: 135674998
• Molecular Formula: C28H24BrN5O5
• Molecular Weight: 590.43 g/mol
• Exact Mass: 589.10
• IUPAC Name: 4-[(7-bromo-2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[2-hydroxy-1-(3-nitrophenyl)ethyl]benzamide
• SMILES: C#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1Br)c1ccc(C(=O)NC(CO)c2cccc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C28H24BrN5O5/c1-3-11-33(15-20-13-23-25(14-24(20)29)30-17(2)31-28(23)37)21-9-7-18(8-10-21)27(36)32-26(16-35)19-5-4-6-22(12-19)34(38)39/h1,4-10,12-14,26,35H,11,15-16H2,2H3,(H,32,36)(H,30,31,37)
• InChIKey: MASUALVXOUFUCH-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 141.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.43
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(7-bromo-2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[2-hydroxy-1-(3-nitrophenyl)ethyl]benzamide?

The IUPAC name of 4-[(7-bromo-2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[2-hydroxy-1-(3-nitrophenyl)ethyl]benzamide (CID 135674998) is 4-[(7-bromo-2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[2-hydroxy-1-(3-nitrophenyl)ethyl]benzamide.

What is the SMILES notation for 4-[(7-bromo-2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[2-hydroxy-1-(3-nitrophenyl)ethyl]benzamide?

The canonical SMILES for 4-[(7-bromo-2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[2-hydroxy-1-(3-nitrophenyl)ethyl]benzamide is C#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1Br)c1ccc(C(=O)NC(CO)c2cccc([N+](=O)[O-])c2)cc1.

What is the InChIKey of 4-[(7-bromo-2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[2-hydroxy-1-(3-nitrophenyl)ethyl]benzamide?

The InChIKey is MASUALVXOUFUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrN5O5/c1-3-11-33(15-20-13-23-25(14-24(20)29)30-17(2)31-28(23)37)21-9-7-18(8-10-21)27(36)32-26(16-35)19-5-4-6-22(12-19)34(38)39/h1,4-10,12-14,26,35H,11,15-16H2,2H3,(H,32,36)(H,30,31,37).

What are the key properties of 4-[(7-bromo-2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[2-hydroxy-1-(3-nitrophenyl)ethyl]benzamide?

4-[(7-bromo-2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[2-hydroxy-1-(3-nitrophenyl)ethyl]benzamide has a molecular weight of 590.43 g/mol, XLogP of 4.01, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(7-bromo-2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[2-hydroxy-1-(3-nitrophenyl)ethyl]benzamide is sourced from PubChem (CID 135674998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).