N-butyl-4-[[4-chloro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide

C29H34ClN5OS — CID 4242291

About N-butyl-4-[[4-chloro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide

N-butyl-4-[[4-chloro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide (PubChem CID 4242291) has the molecular formula C29H34ClN5OS and a molecular weight of 536.15 g/mol. Its IUPAC name is N-butyl-4-[[4-chloro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide.

Molecular Properties

• Compound Name: N-butyl-4-[[4-chloro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide
• PubChem CID: 4242291
• Molecular Formula: C29H34ClN5OS
• Molecular Weight: 536.15 g/mol
• Exact Mass: 535.22
• IUPAC Name: N-butyl-4-[[4-chloro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide
• SMILES: CCCCNC(=O)c1ccc(CSc2nc(Cl)cc(N3CCN(CC=Cc4ccccc4)CC3)n2)cc1
• InChI: InChI=1S/C29H34ClN5OS/c1-2-3-15-31-28(36)25-13-11-24(12-14-25)22-37-29-32-26(30)21-27(33-29)35-19-17-34(18-20-35)16-7-10-23-8-5-4-6-9-23/h4-14,21H,2-3,15-20,22H2,1H3,(H,31,36)
• InChIKey: ALGXSMFZROIBBK-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.15
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[[4-chloro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide?

The IUPAC name of N-butyl-4-[[4-chloro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide (CID 4242291) is N-butyl-4-[[4-chloro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide.

What is the SMILES notation for N-butyl-4-[[4-chloro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide?

The canonical SMILES for N-butyl-4-[[4-chloro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide is CCCCNC(=O)c1ccc(CSc2nc(Cl)cc(N3CCN(CC=Cc4ccccc4)CC3)n2)cc1.

What is the InChIKey of N-butyl-4-[[4-chloro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide?

The InChIKey is ALGXSMFZROIBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN5OS/c1-2-3-15-31-28(36)25-13-11-24(12-14-25)22-37-29-32-26(30)21-27(33-29)35-19-17-34(18-20-35)16-7-10-23-8-5-4-6-9-23/h4-14,21H,2-3,15-20,22H2,1H3,(H,31,36).

What are the key properties of N-butyl-4-[[4-chloro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide?

N-butyl-4-[[4-chloro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide has a molecular weight of 536.15 g/mol, XLogP of 5.79, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-4-[[4-chloro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 4242291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).