2-[[3-(2-ethoxyethoxy)cyclohexa-2,4-dien-1-yl]methoxy]-5-fluoro-N-methylpyrimidin-4-amine

C16H22FN3O3 — CID 71278240

IUPAC2-[[3-(2-ethoxyethoxy)cyclohexa-2,4-dien-1-yl]methoxy]-5-fluoro-N-methylpyrimidin-4-amine
SMILESCCOCCOC1=CC(COc2ncc(F)c(NC)n2)CC=C1
InChIInChI=1S/C16H22FN3O3/c1-3-21-7-8-22-13-6-4-5-12(9-13)11-23-16-19-10-14(17)15(18-2)20-16/h4,6,9-10,12H,3,5,7-8,11H2,1-2H3,(H,18,19,20)
InChIKeyVHVQGHSFQOWFGQ-UHFFFAOYSA-N
MW323.37 g/mol
LogP2.55
Rot. Bonds9

About 2-[[3-(2-ethoxyethoxy)cyclohexa-2,4-dien-1-yl]methoxy]-5-fluoro-N-methylpyrimidin-4-amine

2-[[3-(2-ethoxyethoxy)cyclohexa-2,4-dien-1-yl]methoxy]-5-fluoro-N-methylpyrimidin-4-amine (PubChem CID 71278240) has the molecular formula C16H22FN3O3 and a molecular weight of 323.37 g/mol. Its IUPAC name is 2-[[3-(2-ethoxyethoxy)cyclohexa-2,4-dien-1-yl]methoxy]-5-fluoro-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[[3-(2-ethoxyethoxy)cyclohexa-2,4-dien-1-yl]methoxy]-5-fluoro-N-methylpyrimidin-4-amine
PubChem CID71278240
Molecular FormulaC16H22FN3O3
Molecular Weight323.37 g/mol
Exact Mass323.16
IUPAC Name2-[[3-(2-ethoxyethoxy)cyclohexa-2,4-dien-1-yl]methoxy]-5-fluoro-N-methylpyrimidin-4-amine
SMILESCCOCCOC1=CC(COc2ncc(F)c(NC)n2)CC=C1
InChIInChI=1S/C16H22FN3O3/c1-3-21-7-8-22-13-6-4-5-12(9-13)11-23-16-19-10-14(17)15(18-2)20-16/h4,6,9-10,12H,3,5,7-8,11H2,1-2H3,(H,18,19,20)
InChIKeyVHVQGHSFQOWFGQ-UHFFFAOYSA-N
XLogP2.55
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[3-(2-ethoxyethoxy)cyclohexa-2,4-dien-1-yl]methoxy]-5-fluoro-N-methylpyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-ethoxyethoxy)cyclohexa-2,4-dien-1-yl]methoxy]-5-fluoro-N-methylpyrimidin-4-amine?
The IUPAC name of 2-[[3-(2-ethoxyethoxy)cyclohexa-2,4-dien-1-yl]methoxy]-5-fluoro-N-methylpyrimidin-4-amine (CID 71278240) is 2-[[3-(2-ethoxyethoxy)cyclohexa-2,4-dien-1-yl]methoxy]-5-fluoro-N-methylpyrimidin-4-amine.
What is the SMILES notation for 2-[[3-(2-ethoxyethoxy)cyclohexa-2,4-dien-1-yl]methoxy]-5-fluoro-N-methylpyrimidin-4-amine?
The canonical SMILES for 2-[[3-(2-ethoxyethoxy)cyclohexa-2,4-dien-1-yl]methoxy]-5-fluoro-N-methylpyrimidin-4-amine is CCOCCOC1=CC(COc2ncc(F)c(NC)n2)CC=C1.
What is the InChIKey of 2-[[3-(2-ethoxyethoxy)cyclohexa-2,4-dien-1-yl]methoxy]-5-fluoro-N-methylpyrimidin-4-amine?
The InChIKey is VHVQGHSFQOWFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O3/c1-3-21-7-8-22-13-6-4-5-12(9-13)11-23-16-19-10-14(17)15(18-2)20-16/h4,6,9-10,12H,3,5,7-8,11H2,1-2H3,(H,18,19,20).
What are the key properties of 2-[[3-(2-ethoxyethoxy)cyclohexa-2,4-dien-1-yl]methoxy]-5-fluoro-N-methylpyrimidin-4-amine?
2-[[3-(2-ethoxyethoxy)cyclohexa-2,4-dien-1-yl]methoxy]-5-fluoro-N-methylpyrimidin-4-amine has a molecular weight of 323.37 g/mol, XLogP of 2.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-ethoxyethoxy)cyclohexa-2,4-dien-1-yl]methoxy]-5-fluoro-N-methylpyrimidin-4-amine is sourced from PubChem (CID 71278240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).