(3S,5R)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-(2,6-dimethylphenyl)-3,5-dimethylpiperazine-1-carboximidamide

C31H34Cl2N6O — CID 59710284

About (3S,5R)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-(2,6-dimethylphenyl)-3,5-dimethylpiperazine-1-carboximidamide

(3S,5R)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-(2,6-dimethylphenyl)-3,5-dimethylpiperazine-1-carboximidamide (PubChem CID 59710284) has the molecular formula C31H34Cl2N6O and a molecular weight of 577.56 g/mol. Its IUPAC name is (3S,5R)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-(2,6-dimethylphenyl)-3,5-dimethylpiperazine-1-carboximidamide.

Molecular Properties

• Compound Name: (3S,5R)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-(2,6-dimethylphenyl)-3,5-dimethylpiperazine-1-carboximidamide
• PubChem CID: 59710284
• Molecular Formula: C31H34Cl2N6O
• Molecular Weight: 577.56 g/mol
• Exact Mass: 576.22
• IUPAC Name: (3S,5R)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-(2,6-dimethylphenyl)-3,5-dimethylpiperazine-1-carboximidamide
• SMILES: Cc1cccc(C)c1/N=C(/Nc1ccc2c(=O)n(CCc3ccc(Cl)cc3Cl)cnc2c1)N1C[C@@H](C)N[C@@H](C)C1
• InChI: InChI=1S/C31H34Cl2N6O/c1-19-6-5-7-20(2)29(19)37-31(39-16-21(3)35-22(4)17-39)36-25-10-11-26-28(15-25)34-18-38(30(26)40)13-12-23-8-9-24(32)14-27(23)33/h5-11,14-15,18,21-22,35H,12-13,16-17H2,1-4H3,(H,36,37)/t21-,22+
• InChIKey: WGAVWAUFDCLWLW-SZPZYZBQSA-N
• XLogP: 6.34
• TPSA: 74.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.56
LogP ≤ 5	6.34
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 (3S,5R)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-(2,6-dimethylphenyl)-3,5-dimethylpiperazine-1-carboximidamide?

The IUPAC name of (3S,5R)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-(2,6-dimethylphenyl)-3,5-dimethylpiperazine-1-carboximidamide (CID 59710284) is (3S,5R)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-(2,6-dimethylphenyl)-3,5-dimethylpiperazine-1-carboximidamide.

What is the SMILES notation for (3S,5R)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-(2,6-dimethylphenyl)-3,5-dimethylpiperazine-1-carboximidamide?

The canonical SMILES for (3S,5R)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-(2,6-dimethylphenyl)-3,5-dimethylpiperazine-1-carboximidamide is Cc1cccc(C)c1/N=C(/Nc1ccc2c(=O)n(CCc3ccc(Cl)cc3Cl)cnc2c1)N1C[C@@H](C)N[C@@H](C)C1.

What is the InChIKey of (3S,5R)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-(2,6-dimethylphenyl)-3,5-dimethylpiperazine-1-carboximidamide?

The InChIKey is WGAVWAUFDCLWLW-SZPZYZBQSA-N. The full InChI is InChI=1S/C31H34Cl2N6O/c1-19-6-5-7-20(2)29(19)37-31(39-16-21(3)35-22(4)17-39)36-25-10-11-26-28(15-25)34-18-38(30(26)40)13-12-23-8-9-24(32)14-27(23)33/h5-11,14-15,18,21-22,35H,12-13,16-17H2,1-4H3,(H,36,37)/t21-,22+.

What are the key properties of (3S,5R)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-(2,6-dimethylphenyl)-3,5-dimethylpiperazine-1-carboximidamide?

(3S,5R)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-(2,6-dimethylphenyl)-3,5-dimethylpiperazine-1-carboximidamide has a molecular weight of 577.56 g/mol, XLogP of 6.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-(2,6-dimethylphenyl)-3,5-dimethylpiperazine-1-carboximidamide is sourced from PubChem (CID 59710284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).