5-[3-[4-(dibutylamino)phenyl]propa-1,2-dienyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one

C24H31N3O2S — CID 91362561

About 5-[3-[4-(dibutylamino)phenyl]propa-1,2-dienyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one

5-[3-[4-(dibutylamino)phenyl]propa-1,2-dienyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 91362561) has the molecular formula C24H31N3O2S and a molecular weight of 425.60 g/mol. Its IUPAC name is 5-[3-[4-(dibutylamino)phenyl]propa-1,2-dienyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

• Compound Name: 5-[3-[4-(dibutylamino)phenyl]propa-1,2-dienyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
• PubChem CID: 91362561
• Molecular Formula: C24H31N3O2S
• Molecular Weight: 425.60 g/mol
• Exact Mass: 425.21
• IUPAC Name: 5-[3-[4-(dibutylamino)phenyl]propa-1,2-dienyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
• SMILES: C=CCn1c(O)c(C=C=Cc2ccc(N(CCCC)CCCC)cc2)c(=O)[nH]c1=S
• InChI: InChI=1S/C24H31N3O2S/c1-4-7-17-26(18-8-5-2)20-14-12-19(13-15-20)10-9-11-21-22(28)25-24(30)27(16-6-3)23(21)29/h6,10-15,29H,3-5,7-8,16-18H2,1-2H3,(H,25,28,30)
• InChIKey: CZCFRMONODFJKF-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 61.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.60
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[3-[4-(dibutylamino)phenyl]propa-1,2-dienyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one (CID 91362561) is 5-[3-[4-(dibutylamino)phenyl]propa-1,2-dienyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one.

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

The canonical SMILES for 5-[3-[4-(dibutylamino)phenyl]propa-1,2-dienyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one is C=CCn1c(O)c(C=C=Cc2ccc(N(CCCC)CCCC)cc2)c(=O)[nH]c1=S.

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

The InChIKey is CZCFRMONODFJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2S/c1-4-7-17-26(18-8-5-2)20-14-12-19(13-15-20)10-9-11-21-22(28)25-24(30)27(16-6-3)23(21)29/h6,10-15,29H,3-5,7-8,16-18H2,1-2H3,(H,25,28,30).

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

5-[3-[4-(dibutylamino)phenyl]propa-1,2-dienyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 425.60 g/mol, XLogP of 5.53, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-(dibutylamino)phenyl]propa-1,2-dienyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 91362561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).