5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione

C21H18FN3O5 — CID 1397483

IUPAC5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCc2ccc(F)cc2)c(O)c1/C=N/Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H18FN3O5/c22-15-4-1-13(2-5-15)7-8-25-20(27)16(19(26)24-21(25)28)11-23-10-14-3-6-17-18(9-14)30-12-29-17/h1-6,9,11,27H,7-8,10,12H2,(H,24,26,28)/b23-11+
InChIKeyPVFQVJCRRFXAFO-FOKLQQMPSA-N
MW411.39 g/mol
LogP1.97
Rot. Bonds6

About 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione

5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 1397483) has the molecular formula C21H18FN3O5 and a molecular weight of 411.39 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID1397483
Molecular FormulaC21H18FN3O5
Molecular Weight411.39 g/mol
Exact Mass411.12
IUPAC Name5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCc2ccc(F)cc2)c(O)c1/C=N/Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H18FN3O5/c22-15-4-1-13(2-5-15)7-8-25-20(27)16(19(26)24-21(25)28)11-23-10-14-3-6-17-18(9-14)30-12-29-17/h1-6,9,11,27H,7-8,10,12H2,(H,24,26,28)/b23-11+
InChIKeyPVFQVJCRRFXAFO-FOKLQQMPSA-N
XLogP1.97
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 51.97
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-ylmethyliminomethyl)-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione (CID 1397483) is 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione is O=c1[nH]c(=O)n(CCc2ccc(F)cc2)c(O)c1/C=N/Cc1ccc2c(c1)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is PVFQVJCRRFXAFO-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H18FN3O5/c22-15-4-1-13(2-5-15)7-8-25-20(27)16(19(26)24-21(25)28)11-23-10-14-3-6-17-18(9-14)30-12-29-17/h1-6,9,11,27H,7-8,10,12H2,(H,24,26,28)/b23-11+.
What are the key properties of 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione?
5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 411.39 g/mol, XLogP of 1.97, 6 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-ylmethyliminomethyl)-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 1397483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).