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

C31H33ClN4O2S — CID 18470152

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

2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-(2-phenylethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one (PubChem CID 18470152) has the molecular formula C31H33ClN4O2S and a molecular weight of 561.15 g/mol. Its IUPAC name is 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-(2-phenylethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-(2-phenylethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one
• PubChem CID: 18470152
• Molecular Formula: C31H33ClN4O2S
• Molecular Weight: 561.15 g/mol
• Exact Mass: 560.20
• IUPAC Name: 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-(2-phenylethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one
• SMILES: O=C(CCCCCCCSc1nc(=O)c(Cc2cncnc2)cn1CCc1ccccc1)c1ccc(Cl)cc1
• InChI: InChI=1S/C31H33ClN4O2S/c32-28-14-12-26(13-15-28)29(37)11-7-2-1-3-8-18-39-31-35-30(38)27(19-25-20-33-23-34-21-25)22-36(31)17-16-24-9-5-4-6-10-24/h4-6,9-10,12-15,20-23H,1-3,7-8,11,16-19H2
• InChIKey: XQUXLACUGFSDML-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 77.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.15
LogP ≤ 5	6.84
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-(2-phenylethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?

The IUPAC name of 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-(2-phenylethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one (CID 18470152) is 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-(2-phenylethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one.

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

The canonical SMILES for 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-(2-phenylethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one is O=C(CCCCCCCSc1nc(=O)c(Cc2cncnc2)cn1CCc1ccccc1)c1ccc(Cl)cc1.

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

The InChIKey is XQUXLACUGFSDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN4O2S/c32-28-14-12-26(13-15-28)29(37)11-7-2-1-3-8-18-39-31-35-30(38)27(19-25-20-33-23-34-21-25)22-36(31)17-16-24-9-5-4-6-10-24/h4-6,9-10,12-15,20-23H,1-3,7-8,11,16-19H2.

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

2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-(2-phenylethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one has a molecular weight of 561.15 g/mol, XLogP of 6.84, 15 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-(2-phenylethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one is sourced from PubChem (CID 18470152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).