1-ethanimidoyl-1-ethyl-3-(5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)urea

C13H20FN7O — CID 166859795

IUPAC1-ethanimidoyl-1-ethyl-3-(5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)urea
SMILES[H]/N=C(\C)N(CC)C(=O)Nc1nc(N2CCNCC2)ncc1F
InChIInChI=1S/C13H20FN7O/c1-3-21(9(2)15)13(22)19-11-10(14)8-17-12(18-11)20-6-4-16-5-7-20/h8,15-16H,3-7H2,1-2H3,(H,17,18,19,22)/b15-9+
InChIKeyUDMFAELWFOYSES-OQLLNIDSSA-N
MW309.35 g/mol
LogP0.88
Rot. Bonds3

About 1-ethanimidoyl-1-ethyl-3-(5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)urea

1-ethanimidoyl-1-ethyl-3-(5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)urea (PubChem CID 166859795) has the molecular formula C13H20FN7O and a molecular weight of 309.35 g/mol. Its IUPAC name is 1-ethanimidoyl-1-ethyl-3-(5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)urea.

Molecular Properties

Compound Name1-ethanimidoyl-1-ethyl-3-(5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)urea
PubChem CID166859795
Molecular FormulaC13H20FN7O
Molecular Weight309.35 g/mol
Exact Mass309.17
IUPAC Name1-ethanimidoyl-1-ethyl-3-(5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)urea
SMILES[H]/N=C(\C)N(CC)C(=O)Nc1nc(N2CCNCC2)ncc1F
InChIInChI=1S/C13H20FN7O/c1-3-21(9(2)15)13(22)19-11-10(14)8-17-12(18-11)20-6-4-16-5-7-20/h8,15-16H,3-7H2,1-2H3,(H,17,18,19,22)/b15-9+
InChIKeyUDMFAELWFOYSES-OQLLNIDSSA-N
XLogP0.88
TPSA97.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethanimidoyl-1-ethyl-3-(5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)urea?
The IUPAC name of 1-ethanimidoyl-1-ethyl-3-(5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)urea (CID 166859795) is 1-ethanimidoyl-1-ethyl-3-(5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)urea.
What is the SMILES notation for 1-ethanimidoyl-1-ethyl-3-(5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)urea?
The canonical SMILES for 1-ethanimidoyl-1-ethyl-3-(5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)urea is [H]/N=C(\C)N(CC)C(=O)Nc1nc(N2CCNCC2)ncc1F.
What is the InChIKey of 1-ethanimidoyl-1-ethyl-3-(5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)urea?
The InChIKey is UDMFAELWFOYSES-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H20FN7O/c1-3-21(9(2)15)13(22)19-11-10(14)8-17-12(18-11)20-6-4-16-5-7-20/h8,15-16H,3-7H2,1-2H3,(H,17,18,19,22)/b15-9+.
What are the key properties of 1-ethanimidoyl-1-ethyl-3-(5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)urea?
1-ethanimidoyl-1-ethyl-3-(5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)urea has a molecular weight of 309.35 g/mol, XLogP of 0.88, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethanimidoyl-1-ethyl-3-(5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)urea is sourced from PubChem (CID 166859795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).