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

C20H24N8O3S — CID 118339453

IUPAC(5Z)-5-[[6-[2-(dimethylamino)ethoxy]-2-(4-pyrimidin-5-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(C)CCOc1cc(/C=C2\SC(=O)NC2=O)nc(N2CCN(c3cncnc3)CC2)n1
InChIInChI=1S/C20H24N8O3S/c1-26(2)7-8-31-17-10-14(9-16-18(29)25-20(30)32-16)23-19(24-17)28-5-3-27(4-6-28)15-11-21-13-22-12-15/h9-13H,3-8H2,1-2H3,(H,25,29,30)/b16-9-
InChIKeyJFAKALQFNWPANX-SXGWCWSVSA-N
MW456.53 g/mol
LogP0.86
Rot. Bonds7

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

(5Z)-5-[[6-[2-(dimethylamino)ethoxy]-2-(4-pyrimidin-5-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 118339453) has the molecular formula C20H24N8O3S and a molecular weight of 456.53 g/mol. Its IUPAC name is (5Z)-5-[[6-[2-(dimethylamino)ethoxy]-2-(4-pyrimidin-5-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[6-[2-(dimethylamino)ethoxy]-2-(4-pyrimidin-5-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID118339453
Molecular FormulaC20H24N8O3S
Molecular Weight456.53 g/mol
Exact Mass456.17
IUPAC Name(5Z)-5-[[6-[2-(dimethylamino)ethoxy]-2-(4-pyrimidin-5-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(C)CCOc1cc(/C=C2\SC(=O)NC2=O)nc(N2CCN(c3cncnc3)CC2)n1
InChIInChI=1S/C20H24N8O3S/c1-26(2)7-8-31-17-10-14(9-16-18(29)25-20(30)32-16)23-19(24-17)28-5-3-27(4-6-28)15-11-21-13-22-12-15/h9-13H,3-8H2,1-2H3,(H,25,29,30)/b16-9-
InChIKeyJFAKALQFNWPANX-SXGWCWSVSA-N
XLogP0.86
TPSA116.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.53
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (5Z)-5-[[6-[2-(dimethylamino)ethoxy]-2-(4-pyrimidin-5-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[6-[2-(dimethylamino)ethoxy]-2-(4-pyrimidin-5-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (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) is (5Z)-5-[[6-[2-(dimethylamino)ethoxy]-2-(4-pyrimidin-5-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[6-[2-(dimethylamino)ethoxy]-2-(4-pyrimidin-5-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[6-[2-(dimethylamino)ethoxy]-2-(4-pyrimidin-5-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(c3cncnc3)CC2)n1.
What is the InChIKey of (5Z)-5-[[6-[2-(dimethylamino)ethoxy]-2-(4-pyrimidin-5-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is JFAKALQFNWPANX-SXGWCWSVSA-N. The full InChI is InChI=1S/C20H24N8O3S/c1-26(2)7-8-31-17-10-14(9-16-18(29)25-20(30)32-16)23-19(24-17)28-5-3-27(4-6-28)15-11-21-13-22-12-15/h9-13H,3-8H2,1-2H3,(H,25,29,30)/b16-9-.
What are the key properties of (5Z)-5-[[6-[2-(dimethylamino)ethoxy]-2-(4-pyrimidin-5-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[6-[2-(dimethylamino)ethoxy]-2-(4-pyrimidin-5-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 456.53 g/mol, XLogP of 0.86, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[6-[2-(dimethylamino)ethoxy]-2-(4-pyrimidin-5-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 118339453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).