(5Z)-5-[[2-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

C14H18N4O2S — CID 58312788

IUPAC(5Z)-5-[[2-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
SMILESCN(C)CCN(C)c1nccc(/C=C2\SC(=O)CC2=O)n1
InChIInChI=1S/C14H18N4O2S/c1-17(2)6-7-18(3)14-15-5-4-10(16-14)8-12-11(19)9-13(20)21-12/h4-5,8H,6-7,9H2,1-3H3/b12-8-
InChIKeyIEHDZJKGKKNJRJ-WQLSENKSSA-N
MW306.39 g/mol
LogP1.05
Rot. Bonds5

About (5Z)-5-[[2-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

(5Z)-5-[[2-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (PubChem CID 58312788) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is (5Z)-5-[[2-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
PubChem CID58312788
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name(5Z)-5-[[2-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
SMILESCN(C)CCN(C)c1nccc(/C=C2\SC(=O)CC2=O)n1
InChIInChI=1S/C14H18N4O2S/c1-17(2)6-7-18(3)14-15-5-4-10(16-14)8-12-11(19)9-13(20)21-12/h4-5,8H,6-7,9H2,1-3H3/b12-8-
InChIKeyIEHDZJKGKKNJRJ-WQLSENKSSA-N
XLogP1.05
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.05
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-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
The IUPAC name of (5Z)-5-[[2-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (CID 58312788) is (5Z)-5-[[2-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is CN(C)CCN(C)c1nccc(/C=C2\SC(=O)CC2=O)n1.
What is the InChIKey of (5Z)-5-[[2-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
The InChIKey is IEHDZJKGKKNJRJ-WQLSENKSSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-17(2)6-7-18(3)14-15-5-4-10(16-14)8-12-11(19)9-13(20)21-12/h4-5,8H,6-7,9H2,1-3H3/b12-8-.
What are the key properties of (5Z)-5-[[2-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
(5Z)-5-[[2-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione has a molecular weight of 306.39 g/mol, XLogP of 1.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is sourced from PubChem (CID 58312788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).