5-[2-[(Z)-ethylidene-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]-λ4-sulfanyl]-6-methylpyrimidin-4-yl]-1H-pyrimidin-2-one

C27H27FN4O2S — CID 163725962

About 5-[2-[(Z)-ethylidene-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]-λ4-sulfanyl]-6-methylpyrimidin-4-yl]-1H-pyrimidin-2-one

5-[2-[(Z)-ethylidene-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]-λ4-sulfanyl]-6-methylpyrimidin-4-yl]-1H-pyrimidin-2-one (PubChem CID 163725962) has the molecular formula C27H27FN4O2S and a molecular weight of 490.60 g/mol. Its IUPAC name is 5-[2-[(Z)-ethylidene-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]-λ4-sulfanyl]-6-methylpyrimidin-4-yl]-1H-pyrimidin-2-one.

Molecular Properties

• Compound Name: 5-[2-[(Z)-ethylidene-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]-λ4-sulfanyl]-6-methylpyrimidin-4-yl]-1H-pyrimidin-2-one
• PubChem CID: 163725962
• Molecular Formula: C27H27FN4O2S
• Molecular Weight: 490.60 g/mol
• Exact Mass: 490.18
• IUPAC Name: 5-[2-[(Z)-ethylidene-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]-λ4-sulfanyl]-6-methylpyrimidin-4-yl]-1H-pyrimidin-2-one
• SMILES: C/C=S(/CCC(OCc1ccccc1F)c1ccccc1)c1nc(C)cc(-c2cnc(=O)[nH]c2)n1
• InChI: InChI=1S/C27H27FN4O2S/c1-3-35(27-31-19(2)15-24(32-27)22-16-29-26(33)30-17-22)14-13-25(20-9-5-4-6-10-20)34-18-21-11-7-8-12-23(21)28/h3-12,15-17,25H,13-14,18H2,1-2H3,(H,29,30,33)
• InChIKey: KVOXTWGSKUVIPT-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.60
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(Z)-ethylidene-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]-λ4-sulfanyl]-6-methylpyrimidin-4-yl]-1H-pyrimidin-2-one?

The IUPAC name of 5-[2-[(Z)-ethylidene-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]-λ4-sulfanyl]-6-methylpyrimidin-4-yl]-1H-pyrimidin-2-one (CID 163725962) is 5-[2-[(Z)-ethylidene-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]-λ4-sulfanyl]-6-methylpyrimidin-4-yl]-1H-pyrimidin-2-one.

What is the SMILES notation for 5-[2-[(Z)-ethylidene-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]-λ4-sulfanyl]-6-methylpyrimidin-4-yl]-1H-pyrimidin-2-one?

The canonical SMILES for 5-[2-[(Z)-ethylidene-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]-λ4-sulfanyl]-6-methylpyrimidin-4-yl]-1H-pyrimidin-2-one is C/C=S(/CCC(OCc1ccccc1F)c1ccccc1)c1nc(C)cc(-c2cnc(=O)[nH]c2)n1.

What is the InChIKey of 5-[2-[(Z)-ethylidene-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]-λ4-sulfanyl]-6-methylpyrimidin-4-yl]-1H-pyrimidin-2-one?

The InChIKey is KVOXTWGSKUVIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O2S/c1-3-35(27-31-19(2)15-24(32-27)22-16-29-26(33)30-17-22)14-13-25(20-9-5-4-6-10-20)34-18-21-11-7-8-12-23(21)28/h3-12,15-17,25H,13-14,18H2,1-2H3,(H,29,30,33).

What are the key properties of 5-[2-[(Z)-ethylidene-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]-λ4-sulfanyl]-6-methylpyrimidin-4-yl]-1H-pyrimidin-2-one?

5-[2-[(Z)-ethylidene-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]-λ4-sulfanyl]-6-methylpyrimidin-4-yl]-1H-pyrimidin-2-one has a molecular weight of 490.60 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(Z)-ethylidene-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]-λ4-sulfanyl]-6-methylpyrimidin-4-yl]-1H-pyrimidin-2-one is sourced from PubChem (CID 163725962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).