1-[2-(cyclohexen-1-yl)ethyl]-5-[2-(4-fluorophenyl)ethyliminomethyl]-6-hydroxypyrimidine-2,4-dione

C21H24FN3O3 — CID 624154

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-5-[2-(4-fluorophenyl)ethyliminomethyl]-6-hydroxypyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCC2=CCCCC2)c(O)c1/C=N/CCc1ccc(F)cc1
InChIInChI=1S/C21H24FN3O3/c22-17-8-6-16(7-9-17)10-12-23-14-18-19(26)24-21(28)25(20(18)27)13-11-15-4-2-1-3-5-15/h4,6-9,14,27H,1-3,5,10-13H2,(H,24,26,28)/b23-14+
InChIKeyCTBFUNCNYZYVAL-OEAKJJBVSA-N
MW385.44 g/mol
LogP2.93
Rot. Bonds7

About 1-[2-(cyclohexen-1-yl)ethyl]-5-[2-(4-fluorophenyl)ethyliminomethyl]-6-hydroxypyrimidine-2,4-dione

1-[2-(cyclohexen-1-yl)ethyl]-5-[2-(4-fluorophenyl)ethyliminomethyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 624154) has the molecular formula C21H24FN3O3 and a molecular weight of 385.44 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-5-[2-(4-fluorophenyl)ethyliminomethyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-5-[2-(4-fluorophenyl)ethyliminomethyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID624154
Molecular FormulaC21H24FN3O3
Molecular Weight385.44 g/mol
Exact Mass385.18
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-5-[2-(4-fluorophenyl)ethyliminomethyl]-6-hydroxypyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCC2=CCCCC2)c(O)c1/C=N/CCc1ccc(F)cc1
InChIInChI=1S/C21H24FN3O3/c22-17-8-6-16(7-9-17)10-12-23-14-18-19(26)24-21(28)25(20(18)27)13-11-15-4-2-1-3-5-15/h4,6-9,14,27H,1-3,5,10-13H2,(H,24,26,28)/b23-14+
InChIKeyCTBFUNCNYZYVAL-OEAKJJBVSA-N
XLogP2.93
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-5-[2-(4-fluorophenyl)ethyliminomethyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-5-[2-(4-fluorophenyl)ethyliminomethyl]-6-hydroxypyrimidine-2,4-dione (CID 624154) is 1-[2-(cyclohexen-1-yl)ethyl]-5-[2-(4-fluorophenyl)ethyliminomethyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-5-[2-(4-fluorophenyl)ethyliminomethyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-5-[2-(4-fluorophenyl)ethyliminomethyl]-6-hydroxypyrimidine-2,4-dione is O=c1[nH]c(=O)n(CCC2=CCCCC2)c(O)c1/C=N/CCc1ccc(F)cc1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-5-[2-(4-fluorophenyl)ethyliminomethyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is CTBFUNCNYZYVAL-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H24FN3O3/c22-17-8-6-16(7-9-17)10-12-23-14-18-19(26)24-21(28)25(20(18)27)13-11-15-4-2-1-3-5-15/h4,6-9,14,27H,1-3,5,10-13H2,(H,24,26,28)/b23-14+.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-5-[2-(4-fluorophenyl)ethyliminomethyl]-6-hydroxypyrimidine-2,4-dione?
1-[2-(cyclohexen-1-yl)ethyl]-5-[2-(4-fluorophenyl)ethyliminomethyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 385.44 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-5-[2-(4-fluorophenyl)ethyliminomethyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 624154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).