2,4-dioxo-5-[(E)-3-(2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]-1H-pyrimidin-6-olate

C11H7N4O6- — CID 59340489

IUPAC2,4-dioxo-5-[(E)-3-(2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]-1H-pyrimidin-6-olate
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)/p-1/b3-1+
InChIKeyYELVELJZFGREPS-HNQUOIGGSA-M
MW291.20 g/mol
LogP-2.56
Rot. Bonds2

About 2,4-dioxo-5-[(E)-3-(2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]-1H-pyrimidin-6-olate

2,4-dioxo-5-[(E)-3-(2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]-1H-pyrimidin-6-olate (PubChem CID 59340489) has the molecular formula C11H7N4O6- and a molecular weight of 291.20 g/mol. Its IUPAC name is 2,4-dioxo-5-[(E)-3-(2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]-1H-pyrimidin-6-olate.

Molecular Properties

Compound Name2,4-dioxo-5-[(E)-3-(2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]-1H-pyrimidin-6-olate
PubChem CID59340489
Molecular FormulaC11H7N4O6-
Molecular Weight291.20 g/mol
Exact Mass291.04
IUPAC Name2,4-dioxo-5-[(E)-3-(2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]-1H-pyrimidin-6-olate
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)/p-1/b3-1+
InChIKeyYELVELJZFGREPS-HNQUOIGGSA-M
XLogP-2.56
TPSA164.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.20
LogP ≤ 5-2.56
H-Bond Donors ≤ 54
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 2,4-dioxo-5-[(E)-3-(2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]-1H-pyrimidin-6-olate?
The IUPAC name of 2,4-dioxo-5-[(E)-3-(2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]-1H-pyrimidin-6-olate (CID 59340489) is 2,4-dioxo-5-[(E)-3-(2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]-1H-pyrimidin-6-olate.
What is the SMILES notation for 2,4-dioxo-5-[(E)-3-(2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]-1H-pyrimidin-6-olate?
The canonical SMILES for 2,4-dioxo-5-[(E)-3-(2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]-1H-pyrimidin-6-olate is O=C1NC(=O)C(=C/C=C/c2c([O-])[nH]c(=O)[nH]c2=O)C(=O)N1.
What is the InChIKey of 2,4-dioxo-5-[(E)-3-(2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]-1H-pyrimidin-6-olate?
The InChIKey is YELVELJZFGREPS-HNQUOIGGSA-M. 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)/p-1/b3-1+.
What are the key properties of 2,4-dioxo-5-[(E)-3-(2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]-1H-pyrimidin-6-olate?
2,4-dioxo-5-[(E)-3-(2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]-1H-pyrimidin-6-olate has a molecular weight of 291.20 g/mol, XLogP of -2.56, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-5-[(E)-3-(2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]-1H-pyrimidin-6-olate is sourced from PubChem (CID 59340489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).