(5E)-5-[[6-[2-(dimethylamino)ethoxy]-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C21H25N7O3S — CID 118339262

IUPAC(5E)-5-[[6-[2-(dimethylamino)ethoxy]-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(C)CCOc1cc(/C=C2/SC(=O)NC2=O)nc(N2CCN(c3cccnc3)CC2)n1
InChIInChI=1S/C21H25N7O3S/c1-26(2)10-11-31-18-13-15(12-17-19(29)25-21(30)32-17)23-20(24-18)28-8-6-27(7-9-28)16-4-3-5-22-14-16/h3-5,12-14H,6-11H2,1-2H3,(H,25,29,30)/b17-12+
InChIKeyYRAQRUMXYJERML-SFQUDFHCSA-N
MW455.54 g/mol
LogP1.46
Rot. Bonds7

About (5E)-5-[[6-[2-(dimethylamino)ethoxy]-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[[6-[2-(dimethylamino)ethoxy]-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 118339262) has the molecular formula C21H25N7O3S and a molecular weight of 455.54 g/mol. Its IUPAC name is (5E)-5-[[6-[2-(dimethylamino)ethoxy]-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[6-[2-(dimethylamino)ethoxy]-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID118339262
Molecular FormulaC21H25N7O3S
Molecular Weight455.54 g/mol
Exact Mass455.17
IUPAC Name(5E)-5-[[6-[2-(dimethylamino)ethoxy]-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(C)CCOc1cc(/C=C2/SC(=O)NC2=O)nc(N2CCN(c3cccnc3)CC2)n1
InChIInChI=1S/C21H25N7O3S/c1-26(2)10-11-31-18-13-15(12-17-19(29)25-21(30)32-17)23-20(24-18)28-8-6-27(7-9-28)16-4-3-5-22-14-16/h3-5,12-14H,6-11H2,1-2H3,(H,25,29,30)/b17-12+
InChIKeyYRAQRUMXYJERML-SFQUDFHCSA-N
XLogP1.46
TPSA103.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[6-[2-(dimethylamino)ethoxy]-2-(4-pyrimidin-5-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118339453
(5E)-5-[[6-[2-(dimethylamino)ethoxy]-2-(4-pyrimidin-5-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118339458
(5Z)-5-[[6-[2-(dimethylamino)ethoxy]-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118339446
(5Z)-5-[[2-(4-benzoylpiperazin-1-yl)-6-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118339364
(5E)-5-[[6-[benzyl(methyl)amino]-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118339391
(5Z)-5-[[6-(4-methylpiperazin-1-yl)-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118339263
(5Z)-5-[[2-[4-(benzenesulfonyl)piperazin-1-yl]-6-phenylmethoxypyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118339268
(5Z)-5-[[2-[4-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 53250342
(5E)-5-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87310791
(5Z)-5-[[2-[2-(benzenesulfonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-6-(2-methoxyethoxy)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118339744
(5Z)-5-[[6-(4-methylpiperazin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118339492
(5E)-5-[[2-[4-(aminomethyl)piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87310956

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[6-[2-(dimethylamino)ethoxy]-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[6-[2-(dimethylamino)ethoxy]-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 118339262) is (5E)-5-[[6-[2-(dimethylamino)ethoxy]-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[6-[2-(dimethylamino)ethoxy]-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[6-[2-(dimethylamino)ethoxy]-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is CN(C)CCOc1cc(/C=C2/SC(=O)NC2=O)nc(N2CCN(c3cccnc3)CC2)n1.
What is the InChIKey of (5E)-5-[[6-[2-(dimethylamino)ethoxy]-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is YRAQRUMXYJERML-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H25N7O3S/c1-26(2)10-11-31-18-13-15(12-17-19(29)25-21(30)32-17)23-20(24-18)28-8-6-27(7-9-28)16-4-3-5-22-14-16/h3-5,12-14H,6-11H2,1-2H3,(H,25,29,30)/b17-12+.
What are the key properties of (5E)-5-[[6-[2-(dimethylamino)ethoxy]-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[6-[2-(dimethylamino)ethoxy]-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 455.54 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[6-[2-(dimethylamino)ethoxy]-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 118339262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).