1,3-dimethyl-5-[(4-pyrazin-2-yloxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

C17H14N4O4 — CID 5180149

IUPAC1,3-dimethyl-5-[(4-pyrazin-2-yloxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2ccc(Oc3cnccn3)cc2)C(=O)N(C)C1=O
InChIInChI=1S/C17H14N4O4/c1-20-15(22)13(16(23)21(2)17(20)24)9-11-3-5-12(6-4-11)25-14-10-18-7-8-19-14/h3-10H,1-2H3
InChIKeyFFRDFGDYXDHKLF-UHFFFAOYSA-N
MW338.32 g/mol
LogP1.70
Rot. Bonds3

About 1,3-dimethyl-5-[(4-pyrazin-2-yloxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

1,3-dimethyl-5-[(4-pyrazin-2-yloxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 5180149) has the molecular formula C17H14N4O4 and a molecular weight of 338.32 g/mol. Its IUPAC name is 1,3-dimethyl-5-[(4-pyrazin-2-yloxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dimethyl-5-[(4-pyrazin-2-yloxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID5180149
Molecular FormulaC17H14N4O4
Molecular Weight338.32 g/mol
Exact Mass338.10
IUPAC Name1,3-dimethyl-5-[(4-pyrazin-2-yloxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2ccc(Oc3cnccn3)cc2)C(=O)N(C)C1=O
InChIInChI=1S/C17H14N4O4/c1-20-15(22)13(16(23)21(2)17(20)24)9-11-3-5-12(6-4-11)25-14-10-18-7-8-19-14/h3-10H,1-2H3
InChIKeyFFRDFGDYXDHKLF-UHFFFAOYSA-N
XLogP1.70
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 51.70
H-Bond Donors ≤ 50
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 1,3-dimethyl-5-[(4-pyrazin-2-yloxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-dimethyl-5-[(4-pyrazin-2-yloxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 5180149) is 1,3-dimethyl-5-[(4-pyrazin-2-yloxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dimethyl-5-[(4-pyrazin-2-yloxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-dimethyl-5-[(4-pyrazin-2-yloxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is CN1C(=O)C(=Cc2ccc(Oc3cnccn3)cc2)C(=O)N(C)C1=O.
What is the InChIKey of 1,3-dimethyl-5-[(4-pyrazin-2-yloxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is FFRDFGDYXDHKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4/c1-20-15(22)13(16(23)21(2)17(20)24)9-11-3-5-12(6-4-11)25-14-10-18-7-8-19-14/h3-10H,1-2H3.
What are the key properties of 1,3-dimethyl-5-[(4-pyrazin-2-yloxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
1,3-dimethyl-5-[(4-pyrazin-2-yloxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 338.32 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[(4-pyrazin-2-yloxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 5180149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).