2-acetyl-5-(2-bromophenyl)cyclohexane-1,3-dione;2-amino-7-(2-bromophenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one

C29H27Br2N3O4 — CID 161438359

About 2-acetyl-5-(2-bromophenyl)cyclohexane-1,3-dione;2-amino-7-(2-bromophenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one

2-acetyl-5-(2-bromophenyl)cyclohexane-1,3-dione;2-amino-7-(2-bromophenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 161438359) has the molecular formula C29H27Br2N3O4 and a molecular weight of 641.36 g/mol. Its IUPAC name is 2-acetyl-5-(2-bromophenyl)cyclohexane-1,3-dione;2-amino-7-(2-bromophenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

• Compound Name: 2-acetyl-5-(2-bromophenyl)cyclohexane-1,3-dione;2-amino-7-(2-bromophenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one
• PubChem CID: 161438359
• Molecular Formula: C29H27Br2N3O4
• Molecular Weight: 641.36 g/mol
• Exact Mass: 639.04
• IUPAC Name: 2-acetyl-5-(2-bromophenyl)cyclohexane-1,3-dione;2-amino-7-(2-bromophenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one
• SMILES: CC(=O)C1C(=O)CC(c2ccccc2Br)CC1=O.Cc1nc(N)nc2c1C(=O)CC(c1ccccc1Br)C2
• InChI: InChI=1S/C15H14BrN3O.C14H13BrO3/c1-8-14-12(19-15(17)18-8)6-9(7-13(14)20)10-4-2-3-5-11(10)16;1-8(16)14-12(17)6-9(7-13(14)18)10-4-2-3-5-11(10)15/h2-5,9H,6-7H2,1H3,(H2,17,18,19);2-5,9,14H,6-7H2,1H3
• InChIKey: VYYCUHHIJDHPOS-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 120.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.36
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5-(2-bromophenyl)cyclohexane-1,3-dione;2-amino-7-(2-bromophenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one?

The IUPAC name of 2-acetyl-5-(2-bromophenyl)cyclohexane-1,3-dione;2-amino-7-(2-bromophenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one (CID 161438359) is 2-acetyl-5-(2-bromophenyl)cyclohexane-1,3-dione;2-amino-7-(2-bromophenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one.

What is the SMILES notation for 2-acetyl-5-(2-bromophenyl)cyclohexane-1,3-dione;2-amino-7-(2-bromophenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one?

The canonical SMILES for 2-acetyl-5-(2-bromophenyl)cyclohexane-1,3-dione;2-amino-7-(2-bromophenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one is CC(=O)C1C(=O)CC(c2ccccc2Br)CC1=O.Cc1nc(N)nc2c1C(=O)CC(c1ccccc1Br)C2.

What is the InChIKey of 2-acetyl-5-(2-bromophenyl)cyclohexane-1,3-dione;2-amino-7-(2-bromophenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one?

The InChIKey is VYYCUHHIJDHPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O.C14H13BrO3/c1-8-14-12(19-15(17)18-8)6-9(7-13(14)20)10-4-2-3-5-11(10)16;1-8(16)14-12(17)6-9(7-13(14)18)10-4-2-3-5-11(10)15/h2-5,9H,6-7H2,1H3,(H2,17,18,19);2-5,9,14H,6-7H2,1H3.

What are the key properties of 2-acetyl-5-(2-bromophenyl)cyclohexane-1,3-dione;2-amino-7-(2-bromophenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one?

2-acetyl-5-(2-bromophenyl)cyclohexane-1,3-dione;2-amino-7-(2-bromophenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 641.36 g/mol, XLogP of 5.71, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyl-5-(2-bromophenyl)cyclohexane-1,3-dione;2-amino-7-(2-bromophenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 161438359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).