N-butyl-4-[6-chloro-2-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide

C26H35Cl2N7O2S — CID 42662853

About N-butyl-4-[6-chloro-2-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide

N-butyl-4-[6-chloro-2-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide (PubChem CID 42662853) has the molecular formula C26H35Cl2N7O2S and a molecular weight of 580.59 g/mol. Its IUPAC name is N-butyl-4-[6-chloro-2-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-butyl-4-[6-chloro-2-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
• PubChem CID: 42662853
• Molecular Formula: C26H35Cl2N7O2S
• Molecular Weight: 580.59 g/mol
• Exact Mass: 579.19
• IUPAC Name: N-butyl-4-[6-chloro-2-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
• SMILES: CCCCNC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)N3CCN(c4ccccc4Cl)CC3)n2)CC1C
• InChI: InChI=1S/C26H35Cl2N7O2S/c1-3-4-9-29-26(37)35-15-14-34(17-19(35)2)23-16-22(28)30-25(31-23)38-18-24(36)33-12-10-32(11-13-33)21-8-6-5-7-20(21)27/h5-8,16,19H,3-4,9-15,17-18H2,1-2H3,(H,29,37)
• InChIKey: YWYCLXBCONQTFM-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 84.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.59
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[6-chloro-2-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?

The IUPAC name of N-butyl-4-[6-chloro-2-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide (CID 42662853) is N-butyl-4-[6-chloro-2-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide.

What is the SMILES notation for N-butyl-4-[6-chloro-2-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?

The canonical SMILES for N-butyl-4-[6-chloro-2-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide is CCCCNC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)N3CCN(c4ccccc4Cl)CC3)n2)CC1C.

What is the InChIKey of N-butyl-4-[6-chloro-2-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?

The InChIKey is YWYCLXBCONQTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35Cl2N7O2S/c1-3-4-9-29-26(37)35-15-14-34(17-19(35)2)23-16-22(28)30-25(31-23)38-18-24(36)33-12-10-32(11-13-33)21-8-6-5-7-20(21)27/h5-8,16,19H,3-4,9-15,17-18H2,1-2H3,(H,29,37).

What are the key properties of N-butyl-4-[6-chloro-2-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?

N-butyl-4-[6-chloro-2-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide has a molecular weight of 580.59 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-4-[6-chloro-2-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 42662853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).