(3R)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-(2,6-dimethylphenyl)-3-methylpiperazine-1-carboximidamide

C30H32Cl2N6O — CID 142979314

About (3R)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-(2,6-dimethylphenyl)-3-methylpiperazine-1-carboximidamide

(3R)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-(2,6-dimethylphenyl)-3-methylpiperazine-1-carboximidamide (PubChem CID 142979314) has the molecular formula C30H32Cl2N6O and a molecular weight of 563.53 g/mol. Its IUPAC name is (3R)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-(2,6-dimethylphenyl)-3-methylpiperazine-1-carboximidamide.

Molecular Properties

• Compound Name: (3R)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-(2,6-dimethylphenyl)-3-methylpiperazine-1-carboximidamide
• PubChem CID: 142979314
• Molecular Formula: C30H32Cl2N6O
• Molecular Weight: 563.53 g/mol
• Exact Mass: 562.20
• IUPAC Name: (3R)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-(2,6-dimethylphenyl)-3-methylpiperazine-1-carboximidamide
• SMILES: Cc1cccc(C)c1/N=C(/Nc1ccc2c(=O)n(CCc3ccc(Cl)cc3Cl)cnc2c1)N1CCN[C@H](C)C1
• InChI: InChI=1S/C30H32Cl2N6O/c1-19-5-4-6-20(2)28(19)36-30(37-14-12-33-21(3)17-37)35-24-9-10-25-27(16-24)34-18-38(29(25)39)13-11-22-7-8-23(31)15-26(22)32/h4-10,15-16,18,21,33H,11-14,17H2,1-3H3,(H,35,36)/t21-/m1/s1
• InChIKey: BPVXDIJVHHLKGS-OAQYLSRUSA-N
• XLogP: 5.96
• TPSA: 74.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.53
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-(2,6-dimethylphenyl)-3-methylpiperazine-1-carboximidamide?

The IUPAC name of (3R)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-(2,6-dimethylphenyl)-3-methylpiperazine-1-carboximidamide (CID 142979314) is (3R)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-(2,6-dimethylphenyl)-3-methylpiperazine-1-carboximidamide.

What is the SMILES notation for (3R)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-(2,6-dimethylphenyl)-3-methylpiperazine-1-carboximidamide?

The canonical SMILES for (3R)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-(2,6-dimethylphenyl)-3-methylpiperazine-1-carboximidamide is Cc1cccc(C)c1/N=C(/Nc1ccc2c(=O)n(CCc3ccc(Cl)cc3Cl)cnc2c1)N1CCN[C@H](C)C1.

What is the InChIKey of (3R)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-(2,6-dimethylphenyl)-3-methylpiperazine-1-carboximidamide?

The InChIKey is BPVXDIJVHHLKGS-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H32Cl2N6O/c1-19-5-4-6-20(2)28(19)36-30(37-14-12-33-21(3)17-37)35-24-9-10-25-27(16-24)34-18-38(29(25)39)13-11-22-7-8-23(31)15-26(22)32/h4-10,15-16,18,21,33H,11-14,17H2,1-3H3,(H,35,36)/t21-/m1/s1.

What are the key properties of (3R)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-(2,6-dimethylphenyl)-3-methylpiperazine-1-carboximidamide?

(3R)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-(2,6-dimethylphenyl)-3-methylpiperazine-1-carboximidamide has a molecular weight of 563.53 g/mol, XLogP of 5.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-(2,6-dimethylphenyl)-3-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 142979314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).