2-(1-iminoprop-1-en-2-yl)-1H-pyrimidine-4,6-dione

C7H7N3O2 — CID 176544156

IUPAC2-(1-iminoprop-1-en-2-yl)-1H-pyrimidine-4,6-dione
SMILESCC(=C=N)C1=NC(=O)CC(=O)N1
InChIInChI=1S/C7H7N3O2/c1-4(3-8)7-9-5(11)2-6(12)10-7/h8H,2H2,1H3,(H,9,10,11,12)
InChIKeyALAFVGYIIPQVJW-UHFFFAOYSA-N
MW165.15 g/mol
LogP-0.37
Rot. Bonds1

About 2-(1-iminoprop-1-en-2-yl)-1H-pyrimidine-4,6-dione

2-(1-iminoprop-1-en-2-yl)-1H-pyrimidine-4,6-dione (PubChem CID 176544156) has the molecular formula C7H7N3O2 and a molecular weight of 165.15 g/mol. Its IUPAC name is 2-(1-iminoprop-1-en-2-yl)-1H-pyrimidine-4,6-dione.

Molecular Properties

Compound Name2-(1-iminoprop-1-en-2-yl)-1H-pyrimidine-4,6-dione
PubChem CID176544156
Molecular FormulaC7H7N3O2
Molecular Weight165.15 g/mol
Exact Mass165.05
IUPAC Name2-(1-iminoprop-1-en-2-yl)-1H-pyrimidine-4,6-dione
SMILESCC(=C=N)C1=NC(=O)CC(=O)N1
InChIInChI=1S/C7H7N3O2/c1-4(3-8)7-9-5(11)2-6(12)10-7/h8H,2H2,1H3,(H,9,10,11,12)
InChIKeyALAFVGYIIPQVJW-UHFFFAOYSA-N
XLogP-0.37
TPSA82.38 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-iminoprop-1-en-2-yl)-1H-pyrimidine-4,6-dione?
The IUPAC name of 2-(1-iminoprop-1-en-2-yl)-1H-pyrimidine-4,6-dione (CID 176544156) is 2-(1-iminoprop-1-en-2-yl)-1H-pyrimidine-4,6-dione.
What is the SMILES notation for 2-(1-iminoprop-1-en-2-yl)-1H-pyrimidine-4,6-dione?
The canonical SMILES for 2-(1-iminoprop-1-en-2-yl)-1H-pyrimidine-4,6-dione is CC(=C=N)C1=NC(=O)CC(=O)N1.
What is the InChIKey of 2-(1-iminoprop-1-en-2-yl)-1H-pyrimidine-4,6-dione?
The InChIKey is ALAFVGYIIPQVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O2/c1-4(3-8)7-9-5(11)2-6(12)10-7/h8H,2H2,1H3,(H,9,10,11,12).
What are the key properties of 2-(1-iminoprop-1-en-2-yl)-1H-pyrimidine-4,6-dione?
2-(1-iminoprop-1-en-2-yl)-1H-pyrimidine-4,6-dione has a molecular weight of 165.15 g/mol, XLogP of -0.37, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-iminoprop-1-en-2-yl)-1H-pyrimidine-4,6-dione is sourced from PubChem (CID 176544156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).