N-(3-chlorophenyl)-4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazine-1-carboxamide

C25H27Cl2N5O — CID 42665265

About N-(3-chlorophenyl)-4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazine-1-carboxamide

N-(3-chlorophenyl)-4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 42665265) has the molecular formula C25H27Cl2N5O and a molecular weight of 484.43 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazine-1-carboxamide
• PubChem CID: 42665265
• Molecular Formula: C25H27Cl2N5O
• Molecular Weight: 484.43 g/mol
• Exact Mass: 483.16
• IUPAC Name: N-(3-chlorophenyl)-4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazine-1-carboxamide
• SMILES: CCc1nc(C)nc(N2CCN(C(=O)Nc3cccc(Cl)c3)CC2)c1Cc1ccc(Cl)cc1
• InChI: InChI=1S/C25H27Cl2N5O/c1-3-23-22(15-18-7-9-19(26)10-8-18)24(29-17(2)28-23)31-11-13-32(14-12-31)25(33)30-21-6-4-5-20(27)16-21/h4-10,16H,3,11-15H2,1-2H3,(H,30,33)
• InChIKey: RNNTTXDOFWAKBY-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.43
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazine-1-carboxamide?

The IUPAC name of N-(3-chlorophenyl)-4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazine-1-carboxamide (CID 42665265) is N-(3-chlorophenyl)-4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazine-1-carboxamide.

What is the SMILES notation for N-(3-chlorophenyl)-4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazine-1-carboxamide?

The canonical SMILES for N-(3-chlorophenyl)-4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazine-1-carboxamide is CCc1nc(C)nc(N2CCN(C(=O)Nc3cccc(Cl)c3)CC2)c1Cc1ccc(Cl)cc1.

What is the InChIKey of N-(3-chlorophenyl)-4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazine-1-carboxamide?

The InChIKey is RNNTTXDOFWAKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N5O/c1-3-23-22(15-18-7-9-19(26)10-8-18)24(29-17(2)28-23)31-11-13-32(14-12-31)25(33)30-21-6-4-5-20(27)16-21/h4-10,16H,3,11-15H2,1-2H3,(H,30,33).

What are the key properties of N-(3-chlorophenyl)-4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazine-1-carboxamide?

N-(3-chlorophenyl)-4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 484.43 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 42665265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).