1-[2-(cyclohexen-1-yl)ethyl]-5-[(3-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione

C19H20FN3O3 — CID 4872193

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-5-[(3-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCC2=CCCCC2)c(O)c1/C=N/c1cccc(F)c1
InChIInChI=1S/C19H20FN3O3/c20-14-7-4-8-15(11-14)21-12-16-17(24)22-19(26)23(18(16)25)10-9-13-5-2-1-3-6-13/h4-5,7-8,11-12,25H,1-3,6,9-10H2,(H,22,24,26)/b21-12+
InChIKeyCCLMFBBGYUPPNG-CIAFOILYSA-N
MW357.39 g/mol
LogP3.02
Rot. Bonds5

About 1-[2-(cyclohexen-1-yl)ethyl]-5-[(3-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione

1-[2-(cyclohexen-1-yl)ethyl]-5-[(3-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 4872193) has the molecular formula C19H20FN3O3 and a molecular weight of 357.39 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-5-[(3-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-5-[(3-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID4872193
Molecular FormulaC19H20FN3O3
Molecular Weight357.39 g/mol
Exact Mass357.15
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-5-[(3-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCC2=CCCCC2)c(O)c1/C=N/c1cccc(F)c1
InChIInChI=1S/C19H20FN3O3/c20-14-7-4-8-15(11-14)21-12-16-17(24)22-19(26)23(18(16)25)10-9-13-5-2-1-3-6-13/h4-5,7-8,11-12,25H,1-3,6,9-10H2,(H,22,24,26)/b21-12+
InChIKeyCCLMFBBGYUPPNG-CIAFOILYSA-N
XLogP3.02
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 53.02
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-[(3-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-5-[(3-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione (CID 4872193) is 1-[2-(cyclohexen-1-yl)ethyl]-5-[(3-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-5-[(3-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-5-[(3-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione is O=c1[nH]c(=O)n(CCC2=CCCCC2)c(O)c1/C=N/c1cccc(F)c1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-5-[(3-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is CCLMFBBGYUPPNG-CIAFOILYSA-N. The full InChI is InChI=1S/C19H20FN3O3/c20-14-7-4-8-15(11-14)21-12-16-17(24)22-19(26)23(18(16)25)10-9-13-5-2-1-3-6-13/h4-5,7-8,11-12,25H,1-3,6,9-10H2,(H,22,24,26)/b21-12+.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-5-[(3-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione?
1-[2-(cyclohexen-1-yl)ethyl]-5-[(3-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 357.39 g/mol, XLogP of 3.02, 5 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-[(3-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 4872193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).