2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-(3-phenylpropyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one

C32H35ClN4O2S — CID 18470138

About 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-(3-phenylpropyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one

2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-(3-phenylpropyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one (PubChem CID 18470138) has the molecular formula C32H35ClN4O2S and a molecular weight of 575.18 g/mol. Its IUPAC name is 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-(3-phenylpropyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-(3-phenylpropyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one
• PubChem CID: 18470138
• Molecular Formula: C32H35ClN4O2S
• Molecular Weight: 575.18 g/mol
• Exact Mass: 574.22
• IUPAC Name: 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-(3-phenylpropyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one
• SMILES: O=C(CCCCCCCSc1nc(=O)c(Cc2cncnc2)cn1CCCc1ccccc1)c1ccc(Cl)cc1
• InChI: InChI=1S/C32H35ClN4O2S/c33-29-16-14-27(15-17-29)30(38)13-7-2-1-3-8-19-40-32-36-31(39)28(20-26-21-34-24-35-22-26)23-37(32)18-9-12-25-10-5-4-6-11-25/h4-6,10-11,14-17,21-24H,1-3,7-9,12-13,18-20H2
• InChIKey: SLIZJAADFURLBO-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 77.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.18
LogP ≤ 5	7.23
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-(3-phenylpropyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?

The IUPAC name of 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-(3-phenylpropyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one (CID 18470138) is 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-(3-phenylpropyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one.

What is the SMILES notation for 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-(3-phenylpropyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?

The canonical SMILES for 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-(3-phenylpropyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one is O=C(CCCCCCCSc1nc(=O)c(Cc2cncnc2)cn1CCCc1ccccc1)c1ccc(Cl)cc1.

What is the InChIKey of 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-(3-phenylpropyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?

The InChIKey is SLIZJAADFURLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN4O2S/c33-29-16-14-27(15-17-29)30(38)13-7-2-1-3-8-19-40-32-36-31(39)28(20-26-21-34-24-35-22-26)23-37(32)18-9-12-25-10-5-4-6-11-25/h4-6,10-11,14-17,21-24H,1-3,7-9,12-13,18-20H2.

What are the key properties of 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-(3-phenylpropyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?

2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-(3-phenylpropyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one has a molecular weight of 575.18 g/mol, XLogP of 7.23, 16 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-(3-phenylpropyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one is sourced from PubChem (CID 18470138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).