5-[(E)-3-(2-methoxypyrimidin-5-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione

C12H10N4O4 — CID 177382035

IUPAC5-[(E)-3-(2-methoxypyrimidin-5-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ncc(/C=C/C=C2C(=O)NC(=O)NC2=O)cn1
InChIInChI=1S/C12H10N4O4/c1-20-12-13-5-7(6-14-12)3-2-4-8-9(17)15-11(19)16-10(8)18/h2-6H,1H3,(H2,15,16,17,18,19)/b3-2+
InChIKeyVRSDIVRYEHPKFY-NSCUHMNNSA-N
MW274.24 g/mol
LogP-0.21
Rot. Bonds3

About 5-[(E)-3-(2-methoxypyrimidin-5-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione

5-[(E)-3-(2-methoxypyrimidin-5-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 177382035) has the molecular formula C12H10N4O4 and a molecular weight of 274.24 g/mol. Its IUPAC name is 5-[(E)-3-(2-methoxypyrimidin-5-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(E)-3-(2-methoxypyrimidin-5-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
PubChem CID177382035
Molecular FormulaC12H10N4O4
Molecular Weight274.24 g/mol
Exact Mass274.07
IUPAC Name5-[(E)-3-(2-methoxypyrimidin-5-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ncc(/C=C/C=C2C(=O)NC(=O)NC2=O)cn1
InChIInChI=1S/C12H10N4O4/c1-20-12-13-5-7(6-14-12)3-2-4-8-9(17)15-11(19)16-10(8)18/h2-6H,1H3,(H2,15,16,17,18,19)/b3-2+
InChIKeyVRSDIVRYEHPKFY-NSCUHMNNSA-N
XLogP-0.21
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-(2-methoxypyrimidin-5-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(E)-3-(2-methoxypyrimidin-5-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione (CID 177382035) is 5-[(E)-3-(2-methoxypyrimidin-5-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(E)-3-(2-methoxypyrimidin-5-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(E)-3-(2-methoxypyrimidin-5-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione is COc1ncc(/C=C/C=C2C(=O)NC(=O)NC2=O)cn1.
What is the InChIKey of 5-[(E)-3-(2-methoxypyrimidin-5-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is VRSDIVRYEHPKFY-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H10N4O4/c1-20-12-13-5-7(6-14-12)3-2-4-8-9(17)15-11(19)16-10(8)18/h2-6H,1H3,(H2,15,16,17,18,19)/b3-2+.
What are the key properties of 5-[(E)-3-(2-methoxypyrimidin-5-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
5-[(E)-3-(2-methoxypyrimidin-5-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 274.24 g/mol, XLogP of -0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-(2-methoxypyrimidin-5-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 177382035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).