2-[9-(4-chlorophenyl)-9-oxononyl]sulfanyl-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one

C25H28ClN3O2S — CID 18470258

About 2-[9-(4-chlorophenyl)-9-oxononyl]sulfanyl-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one

2-[9-(4-chlorophenyl)-9-oxononyl]sulfanyl-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one (PubChem CID 18470258) has the molecular formula C25H28ClN3O2S and a molecular weight of 470.04 g/mol. Its IUPAC name is 2-[9-(4-chlorophenyl)-9-oxononyl]sulfanyl-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 2-[9-(4-chlorophenyl)-9-oxononyl]sulfanyl-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one
• PubChem CID: 18470258
• Molecular Formula: C25H28ClN3O2S
• Molecular Weight: 470.04 g/mol
• Exact Mass: 469.16
• IUPAC Name: 2-[9-(4-chlorophenyl)-9-oxononyl]sulfanyl-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one
• SMILES: O=C(CCCCCCCCSc1ncc(Cc2cccnc2)c(=O)[nH]1)c1ccc(Cl)cc1
• InChI: InChI=1S/C25H28ClN3O2S/c26-22-12-10-20(11-13-22)23(30)9-5-3-1-2-4-6-15-32-25-28-18-21(24(31)29-25)16-19-8-7-14-27-17-19/h7-8,10-14,17-18H,1-6,9,15-16H2,(H,28,29,31)
• InChIKey: RXDCKWHLDMCOGS-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.04
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[9-(4-chlorophenyl)-9-oxononyl]sulfanyl-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one?

The IUPAC name of 2-[9-(4-chlorophenyl)-9-oxononyl]sulfanyl-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one (CID 18470258) is 2-[9-(4-chlorophenyl)-9-oxononyl]sulfanyl-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one.

What is the SMILES notation for 2-[9-(4-chlorophenyl)-9-oxononyl]sulfanyl-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one?

The canonical SMILES for 2-[9-(4-chlorophenyl)-9-oxononyl]sulfanyl-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one is O=C(CCCCCCCCSc1ncc(Cc2cccnc2)c(=O)[nH]1)c1ccc(Cl)cc1.

What is the InChIKey of 2-[9-(4-chlorophenyl)-9-oxononyl]sulfanyl-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one?

The InChIKey is RXDCKWHLDMCOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O2S/c26-22-12-10-20(11-13-22)23(30)9-5-3-1-2-4-6-15-32-25-28-18-21(24(31)29-25)16-19-8-7-14-27-17-19/h7-8,10-14,17-18H,1-6,9,15-16H2,(H,28,29,31).

What are the key properties of 2-[9-(4-chlorophenyl)-9-oxononyl]sulfanyl-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one?

2-[9-(4-chlorophenyl)-9-oxononyl]sulfanyl-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one has a molecular weight of 470.04 g/mol, XLogP of 6.11, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-(4-chlorophenyl)-9-oxononyl]sulfanyl-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 18470258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).