4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(3,4-dichlorophenyl)-2-methylpiperazine-1-carboxamide

C23H24Cl3N5O2 — CID 5136438

About 4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(3,4-dichlorophenyl)-2-methylpiperazine-1-carboxamide

4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(3,4-dichlorophenyl)-2-methylpiperazine-1-carboxamide (PubChem CID 5136438) has the molecular formula C23H24Cl3N5O2 and a molecular weight of 508.84 g/mol. Its IUPAC name is 4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(3,4-dichlorophenyl)-2-methylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(3,4-dichlorophenyl)-2-methylpiperazine-1-carboxamide
• PubChem CID: 5136438
• Molecular Formula: C23H24Cl3N5O2
• Molecular Weight: 508.84 g/mol
• Exact Mass: 507.10
• IUPAC Name: 4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(3,4-dichlorophenyl)-2-methylpiperazine-1-carboxamide
• SMILES: CC(c1nc2ccc(Cl)cc2c(=O)n1C)N1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)C(C)C1
• InChI: InChI=1S/C23H24Cl3N5O2/c1-13-12-30(8-9-31(13)23(33)27-16-5-6-18(25)19(26)11-16)14(2)21-28-20-7-4-15(24)10-17(20)22(32)29(21)3/h4-7,10-11,13-14H,8-9,12H2,1-3H3,(H,27,33)
• InChIKey: YNEFTRKSUDZCCG-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.84
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(3,4-dichlorophenyl)-2-methylpiperazine-1-carboxamide?

The IUPAC name of 4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(3,4-dichlorophenyl)-2-methylpiperazine-1-carboxamide (CID 5136438) is 4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(3,4-dichlorophenyl)-2-methylpiperazine-1-carboxamide.

What is the SMILES notation for 4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(3,4-dichlorophenyl)-2-methylpiperazine-1-carboxamide?

The canonical SMILES for 4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(3,4-dichlorophenyl)-2-methylpiperazine-1-carboxamide is CC(c1nc2ccc(Cl)cc2c(=O)n1C)N1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)C(C)C1.

What is the InChIKey of 4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(3,4-dichlorophenyl)-2-methylpiperazine-1-carboxamide?

The InChIKey is YNEFTRKSUDZCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl3N5O2/c1-13-12-30(8-9-31(13)23(33)27-16-5-6-18(25)19(26)11-16)14(2)21-28-20-7-4-15(24)10-17(20)22(32)29(21)3/h4-7,10-11,13-14H,8-9,12H2,1-3H3,(H,27,33).

What are the key properties of 4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(3,4-dichlorophenyl)-2-methylpiperazine-1-carboxamide?

4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(3,4-dichlorophenyl)-2-methylpiperazine-1-carboxamide has a molecular weight of 508.84 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(3,4-dichlorophenyl)-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 5136438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).