2-[4-chloro-6-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide

C26H27Cl2N5O2S — CID 3348104

About 2-[4-chloro-6-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide

2-[4-chloro-6-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide (PubChem CID 3348104) has the molecular formula C26H27Cl2N5O2S and a molecular weight of 544.51 g/mol. Its IUPAC name is 2-[4-chloro-6-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-chloro-6-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide
• PubChem CID: 3348104
• Molecular Formula: C26H27Cl2N5O2S
• Molecular Weight: 544.51 g/mol
• Exact Mass: 543.13
• IUPAC Name: 2-[4-chloro-6-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide
• SMILES: CC(NC(=O)CSc1nc(Cl)cc(N2CCN(C(=O)c3ccc(Cl)cc3)C(C)C2)n1)c1ccccc1
• InChI: InChI=1S/C26H27Cl2N5O2S/c1-17-15-32(12-13-33(17)25(35)20-8-10-21(27)11-9-20)23-14-22(28)30-26(31-23)36-16-24(34)29-18(2)19-6-4-3-5-7-19/h3-11,14,17-18H,12-13,15-16H2,1-2H3,(H,29,34)
• InChIKey: KPJCIMYDQPGNEP-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 78.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.51
LogP ≤ 5	5.10
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-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide?

The IUPAC name of 2-[4-chloro-6-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide (CID 3348104) is 2-[4-chloro-6-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide.

What is the SMILES notation for 2-[4-chloro-6-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide?

The canonical SMILES for 2-[4-chloro-6-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide is CC(NC(=O)CSc1nc(Cl)cc(N2CCN(C(=O)c3ccc(Cl)cc3)C(C)C2)n1)c1ccccc1.

What is the InChIKey of 2-[4-chloro-6-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide?

The InChIKey is KPJCIMYDQPGNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N5O2S/c1-17-15-32(12-13-33(17)25(35)20-8-10-21(27)11-9-20)23-14-22(28)30-26(31-23)36-16-24(34)29-18(2)19-6-4-3-5-7-19/h3-11,14,17-18H,12-13,15-16H2,1-2H3,(H,29,34).

What are the key properties of 2-[4-chloro-6-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide?

2-[4-chloro-6-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide has a molecular weight of 544.51 g/mol, XLogP of 5.10, 7 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-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 3348104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).