(5E)-5-[[2-[cyclohexyl(methyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C15H18N4O2S — CID 87310713

IUPAC(5E)-5-[[2-[cyclohexyl(methyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(c1nccc(/C=C2/SC(=O)NC2=O)n1)C1CCCCC1
InChIInChI=1S/C15H18N4O2S/c1-19(11-5-3-2-4-6-11)14-16-8-7-10(17-14)9-12-13(20)18-15(21)22-12/h7-9,11H,2-6H2,1H3,(H,18,20,21)/b12-9+
InChIKeyBBDNGNOHACONHR-FMIVXFBMSA-N
MW318.40 g/mol
LogP2.57
Rot. Bonds3

About (5E)-5-[[2-[cyclohexyl(methyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[[2-[cyclohexyl(methyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 87310713) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is (5E)-5-[[2-[cyclohexyl(methyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[2-[cyclohexyl(methyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID87310713
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name(5E)-5-[[2-[cyclohexyl(methyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(c1nccc(/C=C2/SC(=O)NC2=O)n1)C1CCCCC1
InChIInChI=1S/C15H18N4O2S/c1-19(11-5-3-2-4-6-11)14-16-8-7-10(17-14)9-12-13(20)18-15(21)22-12/h7-9,11H,2-6H2,1H3,(H,18,20,21)/b12-9+
InChIKeyBBDNGNOHACONHR-FMIVXFBMSA-N
XLogP2.57
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[2-[cyclohexyl(methyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[2-[cyclohexyl(methyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 87310713) is (5E)-5-[[2-[cyclohexyl(methyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[2-[cyclohexyl(methyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[2-[cyclohexyl(methyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is CN(c1nccc(/C=C2/SC(=O)NC2=O)n1)C1CCCCC1.
What is the InChIKey of (5E)-5-[[2-[cyclohexyl(methyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is BBDNGNOHACONHR-FMIVXFBMSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-19(11-5-3-2-4-6-11)14-16-8-7-10(17-14)9-12-13(20)18-15(21)22-12/h7-9,11H,2-6H2,1H3,(H,18,20,21)/b12-9+.
What are the key properties of (5E)-5-[[2-[cyclohexyl(methyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[2-[cyclohexyl(methyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 318.40 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2-[cyclohexyl(methyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 87310713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).