2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone

C26H33ClN6O3S — CID 3950657

About 2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone

2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 3950657) has the molecular formula C26H33ClN6O3S and a molecular weight of 545.11 g/mol. Its IUPAC name is 2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone
• PubChem CID: 3950657
• Molecular Formula: C26H33ClN6O3S
• Molecular Weight: 545.11 g/mol
• Exact Mass: 544.20
• IUPAC Name: 2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone
• SMILES: CCOc1ccccc1N1CCN(C(=O)CSc2nc(Cl)cc(N3CCN(C(=O)C4CC4)CC3)n2)CC1
• InChI: InChI=1S/C26H33ClN6O3S/c1-2-36-21-6-4-3-5-20(21)30-9-13-32(14-10-30)24(34)18-37-26-28-22(27)17-23(29-26)31-11-15-33(16-12-31)25(35)19-7-8-19/h3-6,17,19H,2,7-16,18H2,1H3
• InChIKey: QYMIHDFAZSEJNZ-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 82.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.11
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone?

The IUPAC name of 2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone (CID 3950657) is 2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone?

The canonical SMILES for 2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone is CCOc1ccccc1N1CCN(C(=O)CSc2nc(Cl)cc(N3CCN(C(=O)C4CC4)CC3)n2)CC1.

What is the InChIKey of 2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone?

The InChIKey is QYMIHDFAZSEJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN6O3S/c1-2-36-21-6-4-3-5-20(21)30-9-13-32(14-10-30)24(34)18-37-26-28-22(27)17-23(29-26)31-11-15-33(16-12-31)25(35)19-7-8-19/h3-6,17,19H,2,7-16,18H2,1H3.

What are the key properties of 2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone?

2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 545.11 g/mol, XLogP of 3.03, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 3950657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).