5-[3-[4-(diethylamino)phenyl]propa-1,2-dienyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one

C29H27N3O3S — CID 91189841

About 5-[3-[4-(diethylamino)phenyl]propa-1,2-dienyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one

5-[3-[4-(diethylamino)phenyl]propa-1,2-dienyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 91189841) has the molecular formula C29H27N3O3S and a molecular weight of 497.62 g/mol. Its IUPAC name is 5-[3-[4-(diethylamino)phenyl]propa-1,2-dienyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

• Compound Name: 5-[3-[4-(diethylamino)phenyl]propa-1,2-dienyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
• PubChem CID: 91189841
• Molecular Formula: C29H27N3O3S
• Molecular Weight: 497.62 g/mol
• Exact Mass: 497.18
• IUPAC Name: 5-[3-[4-(diethylamino)phenyl]propa-1,2-dienyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
• SMILES: CCN(CC)c1ccc(C=C=Cc2c(O)n(-c3ccc(Oc4ccccc4)cc3)c(=S)[nH]c2=O)cc1
• InChI: InChI=1S/C29H27N3O3S/c1-3-31(4-2)22-15-13-21(14-16-22)9-8-12-26-27(33)30-29(36)32(28(26)34)23-17-19-25(20-18-23)35-24-10-6-5-7-11-24/h5-7,9-20,34H,3-4H2,1-2H3,(H,30,33,36)
• InChIKey: RKMBTWVSYCQNPO-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 70.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.62
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(diethylamino)phenyl]propa-1,2-dienyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one?

The IUPAC name of 5-[3-[4-(diethylamino)phenyl]propa-1,2-dienyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one (CID 91189841) is 5-[3-[4-(diethylamino)phenyl]propa-1,2-dienyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one.

What is the SMILES notation for 5-[3-[4-(diethylamino)phenyl]propa-1,2-dienyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one?

The canonical SMILES for 5-[3-[4-(diethylamino)phenyl]propa-1,2-dienyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one is CCN(CC)c1ccc(C=C=Cc2c(O)n(-c3ccc(Oc4ccccc4)cc3)c(=S)[nH]c2=O)cc1.

What is the InChIKey of 5-[3-[4-(diethylamino)phenyl]propa-1,2-dienyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one?

The InChIKey is RKMBTWVSYCQNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O3S/c1-3-31(4-2)22-15-13-21(14-16-22)9-8-12-26-27(33)30-29(36)32(28(26)34)23-17-19-25(20-18-23)35-24-10-6-5-7-11-24/h5-7,9-20,34H,3-4H2,1-2H3,(H,30,33,36).

What are the key properties of 5-[3-[4-(diethylamino)phenyl]propa-1,2-dienyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one?

5-[3-[4-(diethylamino)phenyl]propa-1,2-dienyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 497.62 g/mol, XLogP of 6.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-(diethylamino)phenyl]propa-1,2-dienyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 91189841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).