5-(1,3-benzodioxol-5-yliminomethyl)-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione

C18H12FN3O5 — CID 1379778

IUPAC5-(1,3-benzodioxol-5-yliminomethyl)-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2ccccc2F)c(O)c1/C=N/c1ccc2c(c1)OCO2
InChIInChI=1S/C18H12FN3O5/c19-12-3-1-2-4-13(12)22-17(24)11(16(23)21-18(22)25)8-20-10-5-6-14-15(7-10)27-9-26-14/h1-8,24H,9H2,(H,21,23,25)/b20-8+
InChIKeyDWNYFIOGRFSSBU-DNTJNYDQSA-N
MW369.31 g/mol
LogP1.85
Rot. Bonds3

About 5-(1,3-benzodioxol-5-yliminomethyl)-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione

5-(1,3-benzodioxol-5-yliminomethyl)-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione (PubChem CID 1379778) has the molecular formula C18H12FN3O5 and a molecular weight of 369.31 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yliminomethyl)-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yliminomethyl)-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione
PubChem CID1379778
Molecular FormulaC18H12FN3O5
Molecular Weight369.31 g/mol
Exact Mass369.08
IUPAC Name5-(1,3-benzodioxol-5-yliminomethyl)-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2ccccc2F)c(O)c1/C=N/c1ccc2c(c1)OCO2
InChIInChI=1S/C18H12FN3O5/c19-12-3-1-2-4-13(12)22-17(24)11(16(23)21-18(22)25)8-20-10-5-6-14-15(7-10)27-9-26-14/h1-8,24H,9H2,(H,21,23,25)/b20-8+
InChIKeyDWNYFIOGRFSSBU-DNTJNYDQSA-N
XLogP1.85
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.31
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yliminomethyl)-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 5-(1,3-benzodioxol-5-yliminomethyl)-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione (CID 1379778) is 5-(1,3-benzodioxol-5-yliminomethyl)-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yliminomethyl)-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 5-(1,3-benzodioxol-5-yliminomethyl)-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione is O=c1[nH]c(=O)n(-c2ccccc2F)c(O)c1/C=N/c1ccc2c(c1)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-yliminomethyl)-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione?
The InChIKey is DWNYFIOGRFSSBU-DNTJNYDQSA-N. The full InChI is InChI=1S/C18H12FN3O5/c19-12-3-1-2-4-13(12)22-17(24)11(16(23)21-18(22)25)8-20-10-5-6-14-15(7-10)27-9-26-14/h1-8,24H,9H2,(H,21,23,25)/b20-8+.
What are the key properties of 5-(1,3-benzodioxol-5-yliminomethyl)-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione?
5-(1,3-benzodioxol-5-yliminomethyl)-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione has a molecular weight of 369.31 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yliminomethyl)-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 1379778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).