2-[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide

C21H27Cl2N5OS — CID 4310917

About 2-[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide

2-[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide (PubChem CID 4310917) has the molecular formula C21H27Cl2N5OS and a molecular weight of 468.45 g/mol. Its IUPAC name is 2-[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
• PubChem CID: 4310917
• Molecular Formula: C21H27Cl2N5OS
• Molecular Weight: 468.45 g/mol
• Exact Mass: 467.13
• IUPAC Name: 2-[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
• SMILES: CC(C)CCNC(=O)CSc1nc(Cl)cc(N2CCN(c3ccc(Cl)cc3)CC2)n1
• InChI: InChI=1S/C21H27Cl2N5OS/c1-15(2)7-8-24-20(29)14-30-21-25-18(23)13-19(26-21)28-11-9-27(10-12-28)17-5-3-16(22)4-6-17/h3-6,13,15H,7-12,14H2,1-2H3,(H,24,29)
• InChIKey: XSOXRHINNYDWLG-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.45
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide?

The IUPAC name of 2-[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide (CID 4310917) is 2-[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide.

What is the SMILES notation for 2-[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide?

The canonical SMILES for 2-[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide is CC(C)CCNC(=O)CSc1nc(Cl)cc(N2CCN(c3ccc(Cl)cc3)CC2)n1.

What is the InChIKey of 2-[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide?

The InChIKey is XSOXRHINNYDWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl2N5OS/c1-15(2)7-8-24-20(29)14-30-21-25-18(23)13-19(26-21)28-11-9-27(10-12-28)17-5-3-16(22)4-6-17/h3-6,13,15H,7-12,14H2,1-2H3,(H,24,29).

What are the key properties of 2-[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide?

2-[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide has a molecular weight of 468.45 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 4310917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).