2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-ethyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one

C25H29ClN4O2S — CID 18470487

About 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-ethyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one

2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-ethyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one (PubChem CID 18470487) has the molecular formula C25H29ClN4O2S and a molecular weight of 485.05 g/mol. Its IUPAC name is 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-ethyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-ethyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one
• PubChem CID: 18470487
• Molecular Formula: C25H29ClN4O2S
• Molecular Weight: 485.05 g/mol
• Exact Mass: 484.17
• IUPAC Name: 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-ethyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one
• SMILES: CCn1cc(Cc2cncnc2)c(=O)nc1SCCCCCCCC(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C25H29ClN4O2S/c1-2-30-17-21(14-19-15-27-18-28-16-19)24(32)29-25(30)33-13-7-5-3-4-6-8-23(31)20-9-11-22(26)12-10-20/h9-12,15-18H,2-8,13-14H2,1H3
• InChIKey: OGGNHICUHYBENN-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 77.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.05
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-ethyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?

The IUPAC name of 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-ethyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one (CID 18470487) is 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-ethyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one.

What is the SMILES notation for 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-ethyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?

The canonical SMILES for 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-ethyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one is CCn1cc(Cc2cncnc2)c(=O)nc1SCCCCCCCC(=O)c1ccc(Cl)cc1.

What is the InChIKey of 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-ethyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?

The InChIKey is OGGNHICUHYBENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O2S/c1-2-30-17-21(14-19-15-27-18-28-16-19)24(32)29-25(30)33-13-7-5-3-4-6-8-23(31)20-9-11-22(26)12-10-20/h9-12,15-18H,2-8,13-14H2,1H3.

What are the key properties of 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-ethyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?

2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-ethyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one has a molecular weight of 485.05 g/mol, XLogP of 5.61, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-ethyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one is sourced from PubChem (CID 18470487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).