(5Z)-5-[[2-(8-methyl-2,8-diazaspiro[5.5]undecan-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione

C19H24N4O2S — CID 58312941

IUPAC(5Z)-5-[[2-(8-methyl-2,8-diazaspiro[5.5]undecan-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione
SMILESCN1CCCC2(CCCN(c3nccc(/C=C4\SC(=O)CC4=O)n3)C2)C1
InChIInChI=1S/C19H24N4O2S/c1-22-8-2-5-19(12-22)6-3-9-23(13-19)18-20-7-4-14(21-18)10-16-15(24)11-17(25)26-16/h4,7,10H,2-3,5-6,8-9,11-13H2,1H3/b16-10-
InChIKeyCVDLHWMTBSFQRO-YBEGLDIGSA-N
MW372.49 g/mol
LogP2.36
Rot. Bonds2

About (5Z)-5-[[2-(8-methyl-2,8-diazaspiro[5.5]undecan-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione

(5Z)-5-[[2-(8-methyl-2,8-diazaspiro[5.5]undecan-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione (PubChem CID 58312941) has the molecular formula C19H24N4O2S and a molecular weight of 372.49 g/mol. Its IUPAC name is (5Z)-5-[[2-(8-methyl-2,8-diazaspiro[5.5]undecan-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-(8-methyl-2,8-diazaspiro[5.5]undecan-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione
PubChem CID58312941
Molecular FormulaC19H24N4O2S
Molecular Weight372.49 g/mol
Exact Mass372.16
IUPAC Name(5Z)-5-[[2-(8-methyl-2,8-diazaspiro[5.5]undecan-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione
SMILESCN1CCCC2(CCCN(c3nccc(/C=C4\SC(=O)CC4=O)n3)C2)C1
InChIInChI=1S/C19H24N4O2S/c1-22-8-2-5-19(12-22)6-3-9-23(13-19)18-20-7-4-14(21-18)10-16-15(24)11-17(25)26-16/h4,7,10H,2-3,5-6,8-9,11-13H2,1H3/b16-10-
InChIKeyCVDLHWMTBSFQRO-YBEGLDIGSA-N
XLogP2.36
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 (5Z)-5-[[2-(8-methyl-2,8-diazaspiro[5.5]undecan-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
The IUPAC name of (5Z)-5-[[2-(8-methyl-2,8-diazaspiro[5.5]undecan-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione (CID 58312941) is (5Z)-5-[[2-(8-methyl-2,8-diazaspiro[5.5]undecan-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-(8-methyl-2,8-diazaspiro[5.5]undecan-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-(8-methyl-2,8-diazaspiro[5.5]undecan-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione is CN1CCCC2(CCCN(c3nccc(/C=C4\SC(=O)CC4=O)n3)C2)C1.
What is the InChIKey of (5Z)-5-[[2-(8-methyl-2,8-diazaspiro[5.5]undecan-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
The InChIKey is CVDLHWMTBSFQRO-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H24N4O2S/c1-22-8-2-5-19(12-22)6-3-9-23(13-19)18-20-7-4-14(21-18)10-16-15(24)11-17(25)26-16/h4,7,10H,2-3,5-6,8-9,11-13H2,1H3/b16-10-.
What are the key properties of (5Z)-5-[[2-(8-methyl-2,8-diazaspiro[5.5]undecan-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
(5Z)-5-[[2-(8-methyl-2,8-diazaspiro[5.5]undecan-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione has a molecular weight of 372.49 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-(8-methyl-2,8-diazaspiro[5.5]undecan-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione is sourced from PubChem (CID 58312941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).