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

C24H27ClN4O2S — CID 18470117

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

2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-methyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one (PubChem CID 18470117) has the molecular formula C24H27ClN4O2S and a molecular weight of 471.03 g/mol. Its IUPAC name is 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-methyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-methyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one
• PubChem CID: 18470117
• Molecular Formula: C24H27ClN4O2S
• Molecular Weight: 471.03 g/mol
• Exact Mass: 470.15
• IUPAC Name: 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-methyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one
• SMILES: Cn1cc(Cc2cncnc2)c(=O)nc1SCCCCCCCC(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C24H27ClN4O2S/c1-29-16-20(13-18-14-26-17-27-15-18)23(31)28-24(29)32-12-6-4-2-3-5-7-22(30)19-8-10-21(25)11-9-19/h8-11,14-17H,2-7,12-13H2,1H3
• InChIKey: QIRNEFNMUGHTCA-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 77.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.03
LogP ≤ 5	5.13
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-methyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?

The IUPAC name of 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-methyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one (CID 18470117) is 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-methyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one.

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

The canonical SMILES for 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-methyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one is Cn1cc(Cc2cncnc2)c(=O)nc1SCCCCCCCC(=O)c1ccc(Cl)cc1.

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

The InChIKey is QIRNEFNMUGHTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O2S/c1-29-16-20(13-18-14-26-17-27-15-18)23(31)28-24(29)32-12-6-4-2-3-5-7-22(30)19-8-10-21(25)11-9-19/h8-11,14-17H,2-7,12-13H2,1H3.

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

2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-methyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one has a molecular weight of 471.03 g/mol, XLogP of 5.13, 12 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-methyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one is sourced from PubChem (CID 18470117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).