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

C26H31ClN4O3S — CID 18470368

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

2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-(2-methoxyethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one (PubChem CID 18470368) has the molecular formula C26H31ClN4O3S and a molecular weight of 515.08 g/mol. Its IUPAC name is 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-(2-methoxyethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-(2-methoxyethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one
• PubChem CID: 18470368
• Molecular Formula: C26H31ClN4O3S
• Molecular Weight: 515.08 g/mol
• Exact Mass: 514.18
• IUPAC Name: 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-(2-methoxyethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one
• SMILES: COCCn1cc(Cc2cncnc2)c(=O)nc1SCCCCCCCC(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C26H31ClN4O3S/c1-34-13-12-31-18-22(15-20-16-28-19-29-17-20)25(33)30-26(31)35-14-6-4-2-3-5-7-24(32)21-8-10-23(27)11-9-21/h8-11,16-19H,2-7,12-15H2,1H3
• InChIKey: IUNLAAMRSOOQTM-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 86.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.08
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-methoxyethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?

The IUPAC name of 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-(2-methoxyethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one (CID 18470368) is 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-(2-methoxyethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one.

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

The canonical SMILES for 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-(2-methoxyethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one is COCCn1cc(Cc2cncnc2)c(=O)nc1SCCCCCCCC(=O)c1ccc(Cl)cc1.

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

The InChIKey is IUNLAAMRSOOQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O3S/c1-34-13-12-31-18-22(15-20-16-28-19-29-17-20)25(33)30-26(31)35-14-6-4-2-3-5-7-24(32)21-8-10-23(27)11-9-21/h8-11,16-19H,2-7,12-15H2,1H3.

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

2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-(2-methoxyethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one has a molecular weight of 515.08 g/mol, XLogP of 5.24, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-(2-methoxyethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one is sourced from PubChem (CID 18470368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).