4-[6-[2-(4-fluorophenyl)ethoxy]pyrimidin-4-yl]-1,4-oxazepane

C17H20FN3O2 — CID 166633800

IUPAC4-[6-[2-(4-fluorophenyl)ethoxy]pyrimidin-4-yl]-1,4-oxazepane
SMILESFc1ccc(CCOc2cc(N3CCCOCC3)ncn2)cc1
InChIInChI=1S/C17H20FN3O2/c18-15-4-2-14(3-5-15)6-10-23-17-12-16(19-13-20-17)21-7-1-9-22-11-8-21/h2-5,12-13H,1,6-11H2
InChIKeyRGNDTQUROAGOLC-UHFFFAOYSA-N
MW317.36 g/mol
LogP2.46
Rot. Bonds5

About 4-[6-[2-(4-fluorophenyl)ethoxy]pyrimidin-4-yl]-1,4-oxazepane

4-[6-[2-(4-fluorophenyl)ethoxy]pyrimidin-4-yl]-1,4-oxazepane (PubChem CID 166633800) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is 4-[6-[2-(4-fluorophenyl)ethoxy]pyrimidin-4-yl]-1,4-oxazepane.

Molecular Properties

Compound Name4-[6-[2-(4-fluorophenyl)ethoxy]pyrimidin-4-yl]-1,4-oxazepane
PubChem CID166633800
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC Name4-[6-[2-(4-fluorophenyl)ethoxy]pyrimidin-4-yl]-1,4-oxazepane
SMILESFc1ccc(CCOc2cc(N3CCCOCC3)ncn2)cc1
InChIInChI=1S/C17H20FN3O2/c18-15-4-2-14(3-5-15)6-10-23-17-12-16(19-13-20-17)21-7-1-9-22-11-8-21/h2-5,12-13H,1,6-11H2
InChIKeyRGNDTQUROAGOLC-UHFFFAOYSA-N
XLogP2.46
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(4-Fluorophenyl)ethoxy]-6-piperidin-1-ylpyrimidine
CID 164673350
6-[2-(4-fluorophenyl)ethoxy]-N-methyl-N-(oxolan-3-yl)pyrimidin-4-amine
CID 166626361
6-[2-(4-fluorophenyl)ethoxy]-N,N-dimethylpyrimidin-4-amine
CID 166628299
1-[6-[2-(4-Fluorophenyl)ethoxy]pyrimidin-4-yl]azepane
CID 166628525
4-[2-(4-Fluorophenyl)ethoxy]-6-pyrrolidin-1-ylpyrimidine
CID 166629336
4-[6-[2-(4-Fluorophenyl)ethoxy]pyrimidin-4-yl]morpholine
CID 166632801
(2S)-2-phenyl-4-[6-(3-phenylcyclobutyl)oxypyrimidin-4-yl]morpholine
CID 166634181
2,4-Bis(benzyloxy)pyrimidine
CID 10447380
4,6-Bis(benzyloxy)pyrimidine
CID 42553068
6-(Benzyloxy)pyrimidin-4-amine
CID 309338
4-(Benzyloxy)-2-chloropyrimidine
CID 15133237
4-(4-Ethylpiperazin-1-yl)-6-(4-fluoro-2-methylphenoxy)pyrimidine
CID 24715565

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(4-fluorophenyl)ethoxy]pyrimidin-4-yl]-1,4-oxazepane?
The IUPAC name of 4-[6-[2-(4-fluorophenyl)ethoxy]pyrimidin-4-yl]-1,4-oxazepane (CID 166633800) is 4-[6-[2-(4-fluorophenyl)ethoxy]pyrimidin-4-yl]-1,4-oxazepane.
What is the SMILES notation for 4-[6-[2-(4-fluorophenyl)ethoxy]pyrimidin-4-yl]-1,4-oxazepane?
The canonical SMILES for 4-[6-[2-(4-fluorophenyl)ethoxy]pyrimidin-4-yl]-1,4-oxazepane is Fc1ccc(CCOc2cc(N3CCCOCC3)ncn2)cc1.
What is the InChIKey of 4-[6-[2-(4-fluorophenyl)ethoxy]pyrimidin-4-yl]-1,4-oxazepane?
The InChIKey is RGNDTQUROAGOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2/c18-15-4-2-14(3-5-15)6-10-23-17-12-16(19-13-20-17)21-7-1-9-22-11-8-21/h2-5,12-13H,1,6-11H2.
What are the key properties of 4-[6-[2-(4-fluorophenyl)ethoxy]pyrimidin-4-yl]-1,4-oxazepane?
4-[6-[2-(4-fluorophenyl)ethoxy]pyrimidin-4-yl]-1,4-oxazepane has a molecular weight of 317.36 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(4-fluorophenyl)ethoxy]pyrimidin-4-yl]-1,4-oxazepane is sourced from PubChem (CID 166633800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).