N-[(2R)-6-bromo-2-(2-hydroxy-5-nitrophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-4-phenylmethoxybenzamide

C28H21BrN4O6 — CID 7027450

About N-[(2R)-6-bromo-2-(2-hydroxy-5-nitrophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-4-phenylmethoxybenzamide

N-[(2R)-6-bromo-2-(2-hydroxy-5-nitrophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-4-phenylmethoxybenzamide (PubChem CID 7027450) has the molecular formula C28H21BrN4O6 and a molecular weight of 589.40 g/mol. Its IUPAC name is N-[(2R)-6-bromo-2-(2-hydroxy-5-nitrophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-4-phenylmethoxybenzamide.

Molecular Properties

• Compound Name: N-[(2R)-6-bromo-2-(2-hydroxy-5-nitrophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-4-phenylmethoxybenzamide
• PubChem CID: 7027450
• Molecular Formula: C28H21BrN4O6
• Molecular Weight: 589.40 g/mol
• Exact Mass: 588.06
• IUPAC Name: N-[(2R)-6-bromo-2-(2-hydroxy-5-nitrophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-4-phenylmethoxybenzamide
• SMILES: O=C(NN1C(=O)c2cc(Br)ccc2N[C@H]1c1cc([N+](=O)[O-])ccc1O)c1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C28H21BrN4O6/c29-19-8-12-24-22(14-19)28(36)32(26(30-24)23-15-20(33(37)38)9-13-25(23)34)31-27(35)18-6-10-21(11-7-18)39-16-17-4-2-1-3-5-17/h1-15,26,30,34H,16H2,(H,31,35)/t26-/m1/s1
• InChIKey: IDNCGJNBTVSPSX-AREMUKBSSA-N
• XLogP: 5.55
• TPSA: 134.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.40
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-6-bromo-2-(2-hydroxy-5-nitrophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-4-phenylmethoxybenzamide?

The IUPAC name of N-[(2R)-6-bromo-2-(2-hydroxy-5-nitrophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-4-phenylmethoxybenzamide (CID 7027450) is N-[(2R)-6-bromo-2-(2-hydroxy-5-nitrophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-4-phenylmethoxybenzamide.

What is the SMILES notation for N-[(2R)-6-bromo-2-(2-hydroxy-5-nitrophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-4-phenylmethoxybenzamide?

The canonical SMILES for N-[(2R)-6-bromo-2-(2-hydroxy-5-nitrophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-4-phenylmethoxybenzamide is O=C(NN1C(=O)c2cc(Br)ccc2N[C@H]1c1cc([N+](=O)[O-])ccc1O)c1ccc(OCc2ccccc2)cc1.

What is the InChIKey of N-[(2R)-6-bromo-2-(2-hydroxy-5-nitrophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-4-phenylmethoxybenzamide?

The InChIKey is IDNCGJNBTVSPSX-AREMUKBSSA-N. The full InChI is InChI=1S/C28H21BrN4O6/c29-19-8-12-24-22(14-19)28(36)32(26(30-24)23-15-20(33(37)38)9-13-25(23)34)31-27(35)18-6-10-21(11-7-18)39-16-17-4-2-1-3-5-17/h1-15,26,30,34H,16H2,(H,31,35)/t26-/m1/s1.

What are the key properties of N-[(2R)-6-bromo-2-(2-hydroxy-5-nitrophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-4-phenylmethoxybenzamide?

N-[(2R)-6-bromo-2-(2-hydroxy-5-nitrophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-4-phenylmethoxybenzamide has a molecular weight of 589.40 g/mol, XLogP of 5.55, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-6-bromo-2-(2-hydroxy-5-nitrophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-4-phenylmethoxybenzamide is sourced from PubChem (CID 7027450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).