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

C30H31Cl2FN6O — CID 59710229

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

(3S,5R)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-(4-fluoro-2-methylphenyl)-3,5-dimethylpiperazine-1-carboximidamide (PubChem CID 59710229) has the molecular formula C30H31Cl2FN6O and a molecular weight of 581.52 g/mol. Its IUPAC name is (3S,5R)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-(4-fluoro-2-methylphenyl)-3,5-dimethylpiperazine-1-carboximidamide.

Molecular Properties

• Compound Name: (3S,5R)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-(4-fluoro-2-methylphenyl)-3,5-dimethylpiperazine-1-carboximidamide
• PubChem CID: 59710229
• Molecular Formula: C30H31Cl2FN6O
• Molecular Weight: 581.52 g/mol
• Exact Mass: 580.19
• IUPAC Name: (3S,5R)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-(4-fluoro-2-methylphenyl)-3,5-dimethylpiperazine-1-carboximidamide
• SMILES: Cc1cc(F)ccc1/N=C(/Nc1ccc2c(=O)n(CCc3ccc(Cl)cc3Cl)cnc2c1)N1C[C@@H](C)N[C@@H](C)C1
• InChI: InChI=1S/C30H31Cl2FN6O/c1-18-12-23(33)6-9-27(18)37-30(39-15-19(2)35-20(3)16-39)36-24-7-8-25-28(14-24)34-17-38(29(25)40)11-10-21-4-5-22(31)13-26(21)32/h4-9,12-14,17,19-20,35H,10-11,15-16H2,1-3H3,(H,36,37)/t19-,20+
• InChIKey: FDXCKUXQHAVCHU-BGYRXZFFSA-N
• XLogP: 6.18
• 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	581.52
LogP ≤ 5	6.18
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'-(4-fluoro-2-methylphenyl)-3,5-dimethylpiperazine-1-carboximidamide?

The IUPAC name of (3S,5R)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-(4-fluoro-2-methylphenyl)-3,5-dimethylpiperazine-1-carboximidamide (CID 59710229) is (3S,5R)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-(4-fluoro-2-methylphenyl)-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'-(4-fluoro-2-methylphenyl)-3,5-dimethylpiperazine-1-carboximidamide?

The canonical SMILES for (3S,5R)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-(4-fluoro-2-methylphenyl)-3,5-dimethylpiperazine-1-carboximidamide is Cc1cc(F)ccc1/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'-(4-fluoro-2-methylphenyl)-3,5-dimethylpiperazine-1-carboximidamide?

The InChIKey is FDXCKUXQHAVCHU-BGYRXZFFSA-N. The full InChI is InChI=1S/C30H31Cl2FN6O/c1-18-12-23(33)6-9-27(18)37-30(39-15-19(2)35-20(3)16-39)36-24-7-8-25-28(14-24)34-17-38(29(25)40)11-10-21-4-5-22(31)13-26(21)32/h4-9,12-14,17,19-20,35H,10-11,15-16H2,1-3H3,(H,36,37)/t19-,20+.

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

(3S,5R)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-(4-fluoro-2-methylphenyl)-3,5-dimethylpiperazine-1-carboximidamide has a molecular weight of 581.52 g/mol, XLogP of 6.18, 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'-(4-fluoro-2-methylphenyl)-3,5-dimethylpiperazine-1-carboximidamide is sourced from PubChem (CID 59710229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).