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

C20H22N4O2S2 — CID 3346133

IUPAC5-[[2-(cyclohexylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cccn2c(=O)c(C=C3SC(=S)N(C)C3=O)c(NC3CCCCC3)nc12
InChIInChI=1S/C20H22N4O2S2/c1-12-7-6-10-24-17(12)22-16(21-13-8-4-3-5-9-13)14(18(24)25)11-15-19(26)23(2)20(27)28-15/h6-7,10-11,13,21H,3-5,8-9H2,1-2H3
InChIKeyFERMCBIHQVKBRS-UHFFFAOYSA-N
MW414.56 g/mol
LogP3.58
Rot. Bonds3

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

5-[[2-(cyclohexylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3346133) has the molecular formula C20H22N4O2S2 and a molecular weight of 414.56 g/mol. Its IUPAC name is 5-[[2-(cyclohexylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[2-(cyclohexylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3346133
Molecular FormulaC20H22N4O2S2
Molecular Weight414.56 g/mol
Exact Mass414.12
IUPAC Name5-[[2-(cyclohexylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cccn2c(=O)c(C=C3SC(=S)N(C)C3=O)c(NC3CCCCC3)nc12
InChIInChI=1S/C20H22N4O2S2/c1-12-7-6-10-24-17(12)22-16(21-13-8-4-3-5-9-13)14(18(24)25)11-15-19(26)23(2)20(27)28-15/h6-7,10-11,13,21H,3-5,8-9H2,1-2H3
InChIKeyFERMCBIHQVKBRS-UHFFFAOYSA-N
XLogP3.58
TPSA66.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 53.58
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 5-[[2-(cyclohexylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

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Related Compounds

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
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-methyl-5-[(9-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1248607
(5E)-3-methyl-5-[[9-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 22529398
(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-cyclohexyl-5-[[2-(ethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3392904
3-methyl-5-[[9-methyl-2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4255837
(5Z)-3-cyclohexyl-5-[[2-(2-hydroxyethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6278376
3-methyl-5-[[9-methyl-2-(4-methylpiperazin-4-ium-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3485680
3-methyl-5-[(9-methyl-4-oxo-2-phenylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3841139
(5Z)-3-cyclohexyl-5-[[9-methyl-4-oxo-2-[[(2R)-oxolan-2-yl]methylamino]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6561670
(5Z)-3-cyclohexyl-5-[[2-(1-hydroxybutan-2-ylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6049832

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(cyclohexylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 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) is 5-[[2-(cyclohexylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[2-(cyclohexylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[2-(cyclohexylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cccn2c(=O)c(C=C3SC(=S)N(C)C3=O)c(NC3CCCCC3)nc12.
What is the InChIKey of 5-[[2-(cyclohexylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is FERMCBIHQVKBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S2/c1-12-7-6-10-24-17(12)22-16(21-13-8-4-3-5-9-13)14(18(24)25)11-15-19(26)23(2)20(27)28-15/h6-7,10-11,13,21H,3-5,8-9H2,1-2H3.
What are the key properties of 5-[[2-(cyclohexylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[2-(cyclohexylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 414.56 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(cyclohexylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3346133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).