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

C23H28N4O2S2 — CID 3353757

IUPAC3-butyl-5-[[2-(cyclohexylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCN1C(=O)C(=Cc2c(NC3CCCCC3)nc3c(C)cccn3c2=O)SC1=S
InChIInChI=1S/C23H28N4O2S2/c1-3-4-12-27-22(29)18(31-23(27)30)14-17-19(24-16-10-6-5-7-11-16)25-20-15(2)9-8-13-26(20)21(17)28/h8-9,13-14,16,24H,3-7,10-12H2,1-2H3
InChIKeyAVEHNTSLTQKPHM-UHFFFAOYSA-N
MW456.64 g/mol
LogP4.75
Rot. Bonds6

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

3-butyl-5-[[2-(cyclohexylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3353757) has the molecular formula C23H28N4O2S2 and a molecular weight of 456.64 g/mol. Its IUPAC name is 3-butyl-5-[[2-(cyclohexylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-butyl-5-[[2-(cyclohexylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3353757
Molecular FormulaC23H28N4O2S2
Molecular Weight456.64 g/mol
Exact Mass456.17
IUPAC Name3-butyl-5-[[2-(cyclohexylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCN1C(=O)C(=Cc2c(NC3CCCCC3)nc3c(C)cccn3c2=O)SC1=S
InChIInChI=1S/C23H28N4O2S2/c1-3-4-12-27-22(29)18(31-23(27)30)14-17-19(24-16-10-6-5-7-11-16)25-20-15(2)9-8-13-26(20)21(17)28/h8-9,13-14,16,24H,3-7,10-12H2,1-2H3
InChIKeyAVEHNTSLTQKPHM-UHFFFAOYSA-N
XLogP4.75
TPSA66.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.64
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze 3-butyl-5-[[2-(cyclohexylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

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Related Compounds

5-[[2-(cyclohexylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3346133
3-ethyl-5-[[9-methyl-2-[(4-methylcyclohexyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3348413
(5E)-3-(3-ethoxypropyl)-5-[[9-methyl-2-[(4-methylcyclohexyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 22529926
3-butyl-5-[[2-(ethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3351251
3-butyl-5-[[9-methyl-2-(2-methylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5194509
(5E)-3-dodecyl-5-[[2-(2-hydroxyethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 22529972
(5Z)-5-[[2-(2-hydroxyethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6391394
(5Z)-5-[(9-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6368983
5-[[2-(3-ethoxypropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3401937
(5E)-3-hexyl-5-[[9-methyl-4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6368954
(5Z)-3-heptyl-5-[[9-methyl-2-(3-morpholin-4-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6514127
5-[[9-methyl-4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3573482

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-[[2-(cyclohexylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-butyl-5-[[2-(cyclohexylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3353757) is 3-butyl-5-[[2-(cyclohexylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-butyl-5-[[2-(cyclohexylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-butyl-5-[[2-(cyclohexylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCN1C(=O)C(=Cc2c(NC3CCCCC3)nc3c(C)cccn3c2=O)SC1=S.
What is the InChIKey of 3-butyl-5-[[2-(cyclohexylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is AVEHNTSLTQKPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S2/c1-3-4-12-27-22(29)18(31-23(27)30)14-17-19(24-16-10-6-5-7-11-16)25-20-15(2)9-8-13-26(20)21(17)28/h8-9,13-14,16,24H,3-7,10-12H2,1-2H3.
What are the key properties of 3-butyl-5-[[2-(cyclohexylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-butyl-5-[[2-(cyclohexylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 456.64 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-[[2-(cyclohexylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3353757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).