5-[[2-(dipropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-dodecyl-2-sulfanylidene-1,3-thiazolidin-4-one

C31H46N4O2S2 — CID 4699671

About 5-[[2-(dipropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-dodecyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[2-(dipropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-dodecyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4699671) has the molecular formula C31H46N4O2S2 and a molecular weight of 570.87 g/mol. Its IUPAC name is 5-[[2-(dipropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-dodecyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[2-(dipropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-dodecyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4699671
• Molecular Formula: C31H46N4O2S2
• Molecular Weight: 570.87 g/mol
• Exact Mass: 570.31
• IUPAC Name: 5-[[2-(dipropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-dodecyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCCCCCCCCN1C(=O)C(=Cc2c(N(CCC)CCC)nc3c(C)cccn3c2=O)SC1=S
• InChI: InChI=1S/C31H46N4O2S2/c1-5-8-9-10-11-12-13-14-15-16-21-35-30(37)26(39-31(35)38)23-25-28(33(19-6-2)20-7-3)32-27-24(4)18-17-22-34(27)29(25)36/h17-18,22-23H,5-16,19-21H2,1-4H3
• InChIKey: RTSWPIKQILHIBI-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 57.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.87
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(dipropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-dodecyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[2-(dipropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-dodecyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4699671) is 5-[[2-(dipropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-dodecyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[2-(dipropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-dodecyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[2-(dipropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-dodecyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCCCCCCCN1C(=O)C(=Cc2c(N(CCC)CCC)nc3c(C)cccn3c2=O)SC1=S.

What is the InChIKey of 5-[[2-(dipropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-dodecyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is RTSWPIKQILHIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N4O2S2/c1-5-8-9-10-11-12-13-14-15-16-21-35-30(37)26(39-31(35)38)23-25-28(33(19-6-2)20-7-3)32-27-24(4)18-17-22-34(27)29(25)36/h17-18,22-23H,5-16,19-21H2,1-4H3.

What are the key properties of 5-[[2-(dipropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-dodecyl-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[[2-(dipropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-dodecyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 570.87 g/mol, XLogP of 7.75, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(dipropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-dodecyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4699671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).