5-[(E)-3-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione

C11H8N4O6 — CID 12508587

IUPAC5-[(E)-3-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=C/C=C/c2c(O)[nH]c(=O)[nH]c2=O)C(=O)N1
InChIInChI=1S/C11H8N4O6/c16-6-4(7(17)13-10(20)12-6)2-1-3-5-8(18)14-11(21)15-9(5)19/h1-3H,(H2,12,13,16,17,20)(H3,14,15,18,19,21)/b3-1+
InChIKeyYELVELJZFGREPS-HNQUOIGGSA-N
MW292.21 g/mol
LogP-1.93
Rot. Bonds2

About 5-[(E)-3-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione

5-[(E)-3-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 12508587) has the molecular formula C11H8N4O6 and a molecular weight of 292.21 g/mol. Its IUPAC name is 5-[(E)-3-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(E)-3-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
PubChem CID12508587
Molecular FormulaC11H8N4O6
Molecular Weight292.21 g/mol
Exact Mass292.04
IUPAC Name5-[(E)-3-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=C/C=C/c2c(O)[nH]c(=O)[nH]c2=O)C(=O)N1
InChIInChI=1S/C11H8N4O6/c16-6-4(7(17)13-10(20)12-6)2-1-3-5-8(18)14-11(21)15-9(5)19/h1-3H,(H2,12,13,16,17,20)(H3,14,15,18,19,21)/b3-1+
InChIKeyYELVELJZFGREPS-HNQUOIGGSA-N
XLogP-1.93
TPSA161.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.21
LogP ≤ 5-1.93
H-Bond Donors ≤ 55
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-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(E)-3-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione (CID 12508587) is 5-[(E)-3-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(E)-3-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(E)-3-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(=C/C=C/c2c(O)[nH]c(=O)[nH]c2=O)C(=O)N1.
What is the InChIKey of 5-[(E)-3-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is YELVELJZFGREPS-HNQUOIGGSA-N. The full InChI is InChI=1S/C11H8N4O6/c16-6-4(7(17)13-10(20)12-6)2-1-3-5-8(18)14-11(21)15-9(5)19/h1-3H,(H2,12,13,16,17,20)(H3,14,15,18,19,21)/b3-1+.
What are the key properties of 5-[(E)-3-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
5-[(E)-3-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 292.21 g/mol, XLogP of -1.93, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 12508587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).