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

C22H27N5O3S2 — CID 4101991

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

5-[[9-methyl-2-(2-morpholin-4-ylethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4101991) has the molecular formula C22H27N5O3S2 and a molecular weight of 473.62 g/mol. Its IUPAC name is 5-[[9-methyl-2-(2-morpholin-4-ylethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[9-methyl-2-(2-morpholin-4-ylethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4101991
• Molecular Formula: C22H27N5O3S2
• Molecular Weight: 473.62 g/mol
• Exact Mass: 473.16
• IUPAC Name: 5-[[9-methyl-2-(2-morpholin-4-ylethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1cccn2c(=O)c(C=C3SC(=S)N(C(C)C)C3=O)c(NCCN3CCOCC3)nc12
• InChI: InChI=1S/C22H27N5O3S2/c1-14(2)27-21(29)17(32-22(27)31)13-16-18(23-6-8-25-9-11-30-12-10-25)24-19-15(3)5-4-7-26(19)20(16)28/h4-5,7,13-14,23H,6,8-12H2,1-3H3
• InChIKey: SVVAUQIGPKIZSD-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 79.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.62
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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-[[9-methyl-2-(2-morpholin-4-ylethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[9-methyl-2-(2-morpholin-4-ylethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4101991) is 5-[[9-methyl-2-(2-morpholin-4-ylethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[9-methyl-2-(2-morpholin-4-ylethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cccn2c(=O)c(C=C3SC(=S)N(C(C)C)C3=O)c(NCCN3CCOCC3)nc12.

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

The InChIKey is SVVAUQIGPKIZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S2/c1-14(2)27-21(29)17(32-22(27)31)13-16-18(23-6-8-25-9-11-30-12-10-25)24-19-15(3)5-4-7-26(19)20(16)28/h4-5,7,13-14,23H,6,8-12H2,1-3H3.

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

5-[[9-methyl-2-(2-morpholin-4-ylethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 473.62 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[9-methyl-2-(2-morpholin-4-ylethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4101991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).