2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone

C21H26ClN5O2S — CID 5224411

About 2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone

2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone (PubChem CID 5224411) has the molecular formula C21H26ClN5O2S and a molecular weight of 447.99 g/mol. Its IUPAC name is 2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

• Compound Name: 2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone
• PubChem CID: 5224411
• Molecular Formula: C21H26ClN5O2S
• Molecular Weight: 447.99 g/mol
• Exact Mass: 447.15
• IUPAC Name: 2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone
• SMILES: COc1ccc(N2CCN(c3cc(Cl)nc(SCC(=O)N4CCCC4)n3)CC2)cc1
• InChI: InChI=1S/C21H26ClN5O2S/c1-29-17-6-4-16(5-7-17)25-10-12-26(13-11-25)19-14-18(22)23-21(24-19)30-15-20(28)27-8-2-3-9-27/h4-7,14H,2-3,8-13,15H2,1H3
• InChIKey: OYCJXFGIFOJUJS-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 61.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.99
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone?

The IUPAC name of 2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone (CID 5224411) is 2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone.

What is the SMILES notation for 2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone?

The canonical SMILES for 2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone is COc1ccc(N2CCN(c3cc(Cl)nc(SCC(=O)N4CCCC4)n3)CC2)cc1.

What is the InChIKey of 2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone?

The InChIKey is OYCJXFGIFOJUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O2S/c1-29-17-6-4-16(5-7-17)25-10-12-26(13-11-25)19-14-18(22)23-21(24-19)30-15-20(28)27-8-2-3-9-27/h4-7,14H,2-3,8-13,15H2,1H3.

What are the key properties of 2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone?

2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone has a molecular weight of 447.99 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 5224411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).