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

C27H29N5O3S2 — CID 5188400

IUPAC5-[[9-methyl-2-(2-morpholin-4-ylethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cccn2c(=O)c(C=C3SC(=S)N(CCc4ccccc4)C3=O)c(NCCN3CCOCC3)nc12
InChIInChI=1S/C27H29N5O3S2/c1-19-6-5-11-31-24(19)29-23(28-10-13-30-14-16-35-17-15-30)21(25(31)33)18-22-26(34)32(27(36)37-22)12-9-20-7-3-2-4-8-20/h2-8,11,18,28H,9-10,12-17H2,1H3
InChIKeyWFIOHTUFDKGPIF-UHFFFAOYSA-N
MW535.70 g/mol
LogP3.19
Rot. Bonds8

About 5-[[9-methyl-2-(2-morpholin-4-ylethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-phenylethyl)-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-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5188400) has the molecular formula C27H29N5O3S2 and a molecular weight of 535.70 g/mol. Its IUPAC name is 5-[[9-methyl-2-(2-morpholin-4-ylethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[9-methyl-2-(2-morpholin-4-ylethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID5188400
Molecular FormulaC27H29N5O3S2
Molecular Weight535.70 g/mol
Exact Mass535.17
IUPAC Name5-[[9-methyl-2-(2-morpholin-4-ylethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cccn2c(=O)c(C=C3SC(=S)N(CCc4ccccc4)C3=O)c(NCCN3CCOCC3)nc12
InChIInChI=1S/C27H29N5O3S2/c1-19-6-5-11-31-24(19)29-23(28-10-13-30-14-16-35-17-15-30)21(25(31)33)18-22-26(34)32(27(36)37-22)12-9-20-7-3-2-4-8-20/h2-8,11,18,28H,9-10,12-17H2,1H3
InChIKeyWFIOHTUFDKGPIF-UHFFFAOYSA-N
XLogP3.19
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.70
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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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-(2-phenylethyl)-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-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5188400) is 5-[[9-methyl-2-(2-morpholin-4-ylethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-phenylethyl)-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-(2-phenylethyl)-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-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cccn2c(=O)c(C=C3SC(=S)N(CCc4ccccc4)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-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is WFIOHTUFDKGPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3S2/c1-19-6-5-11-31-24(19)29-23(28-10-13-30-14-16-35-17-15-30)21(25(31)33)18-22-26(34)32(27(36)37-22)12-9-20-7-3-2-4-8-20/h2-8,11,18,28H,9-10,12-17H2,1H3.
What are the key properties of 5-[[9-methyl-2-(2-morpholin-4-ylethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-phenylethyl)-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-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 535.70 g/mol, XLogP of 3.19, 8 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-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5188400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).