5-[(2E,4E,6E)-7-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)hepta-2,4,6-trienylidene]-1,3-diazinane-2,4,6-trione

C15H12N4O6 — CID 59340462

IUPAC5-[(2E,4E,6E)-7-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)hepta-2,4,6-trienylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=C/C=C/C=C/C=C/c2c(O)[nH]c(=O)[nH]c2=O)C(=O)N1
InChIInChI=1S/C15H12N4O6/c20-10-8(11(21)17-14(24)16-10)6-4-2-1-3-5-7-9-12(22)18-15(25)19-13(9)23/h1-7H,(H2,16,17,20,21,24)(H3,18,19,22,23,25)/b3-1+,4-2+,7-5+
InChIKeyDDTWMZJAYXMIHX-PPLKHLOCSA-N
MW344.28 g/mol
LogP-0.81
Rot. Bonds4

About 5-[(2E,4E,6E)-7-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)hepta-2,4,6-trienylidene]-1,3-diazinane-2,4,6-trione

5-[(2E,4E,6E)-7-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)hepta-2,4,6-trienylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 59340462) has the molecular formula C15H12N4O6 and a molecular weight of 344.28 g/mol. Its IUPAC name is 5-[(2E,4E,6E)-7-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)hepta-2,4,6-trienylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(2E,4E,6E)-7-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)hepta-2,4,6-trienylidene]-1,3-diazinane-2,4,6-trione
PubChem CID59340462
Molecular FormulaC15H12N4O6
Molecular Weight344.28 g/mol
Exact Mass344.08
IUPAC Name5-[(2E,4E,6E)-7-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)hepta-2,4,6-trienylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=C/C=C/C=C/C=C/c2c(O)[nH]c(=O)[nH]c2=O)C(=O)N1
InChIInChI=1S/C15H12N4O6/c20-10-8(11(21)17-14(24)16-10)6-4-2-1-3-5-7-9-12(22)18-15(25)19-13(9)23/h1-7H,(H2,16,17,20,21,24)(H3,18,19,22,23,25)/b3-1+,4-2+,7-5+
InChIKeyDDTWMZJAYXMIHX-PPLKHLOCSA-N
XLogP-0.81
TPSA161.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 5-0.81
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2E,4E,6E)-7-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)hepta-2,4,6-trienylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(2E,4E,6E)-7-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)hepta-2,4,6-trienylidene]-1,3-diazinane-2,4,6-trione (CID 59340462) is 5-[(2E,4E,6E)-7-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)hepta-2,4,6-trienylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(2E,4E,6E)-7-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)hepta-2,4,6-trienylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(2E,4E,6E)-7-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)hepta-2,4,6-trienylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(=C/C=C/C=C/C=C/c2c(O)[nH]c(=O)[nH]c2=O)C(=O)N1.
What is the InChIKey of 5-[(2E,4E,6E)-7-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)hepta-2,4,6-trienylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is DDTWMZJAYXMIHX-PPLKHLOCSA-N. The full InChI is InChI=1S/C15H12N4O6/c20-10-8(11(21)17-14(24)16-10)6-4-2-1-3-5-7-9-12(22)18-15(25)19-13(9)23/h1-7H,(H2,16,17,20,21,24)(H3,18,19,22,23,25)/b3-1+,4-2+,7-5+.
What are the key properties of 5-[(2E,4E,6E)-7-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)hepta-2,4,6-trienylidene]-1,3-diazinane-2,4,6-trione?
5-[(2E,4E,6E)-7-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)hepta-2,4,6-trienylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 344.28 g/mol, XLogP of -0.81, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E,4E,6E)-7-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)hepta-2,4,6-trienylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 59340462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).