4-[(2S)-2-(4-methylpyrimidin-2-yl)oxyhex-5-enyl]-1,4-oxazepane

C16H25N3O2 — CID 95895732

IUPAC4-[(2S)-2-(4-methylpyrimidin-2-yl)oxyhex-5-enyl]-1,4-oxazepane
SMILESC=CCC[C@@H](CN1CCCOCC1)Oc1nccc(C)n1
InChIInChI=1S/C16H25N3O2/c1-3-4-6-15(13-19-9-5-11-20-12-10-19)21-16-17-8-7-14(2)18-16/h3,7-8,15H,1,4-6,9-13H2,2H3/t15-/m0/s1
InChIKeyGWZLXTSMPXUPAJ-HNNXBMFYSA-N
MW291.39 g/mol
LogP2.22
Rot. Bonds7

About 4-[(2S)-2-(4-methylpyrimidin-2-yl)oxyhex-5-enyl]-1,4-oxazepane

4-[(2S)-2-(4-methylpyrimidin-2-yl)oxyhex-5-enyl]-1,4-oxazepane (PubChem CID 95895732) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 4-[(2S)-2-(4-methylpyrimidin-2-yl)oxyhex-5-enyl]-1,4-oxazepane.

Molecular Properties

Compound Name4-[(2S)-2-(4-methylpyrimidin-2-yl)oxyhex-5-enyl]-1,4-oxazepane
PubChem CID95895732
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name4-[(2S)-2-(4-methylpyrimidin-2-yl)oxyhex-5-enyl]-1,4-oxazepane
SMILESC=CCC[C@@H](CN1CCCOCC1)Oc1nccc(C)n1
InChIInChI=1S/C16H25N3O2/c1-3-4-6-15(13-19-9-5-11-20-12-10-19)21-16-17-8-7-14(2)18-16/h3,7-8,15H,1,4-6,9-13H2,2H3/t15-/m0/s1
InChIKeyGWZLXTSMPXUPAJ-HNNXBMFYSA-N
XLogP2.22
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(4-methylpyrimidin-2-yl)oxyhex-5-enyl]-1,4-oxazepane?
The IUPAC name of 4-[(2S)-2-(4-methylpyrimidin-2-yl)oxyhex-5-enyl]-1,4-oxazepane (CID 95895732) is 4-[(2S)-2-(4-methylpyrimidin-2-yl)oxyhex-5-enyl]-1,4-oxazepane.
What is the SMILES notation for 4-[(2S)-2-(4-methylpyrimidin-2-yl)oxyhex-5-enyl]-1,4-oxazepane?
The canonical SMILES for 4-[(2S)-2-(4-methylpyrimidin-2-yl)oxyhex-5-enyl]-1,4-oxazepane is C=CCC[C@@H](CN1CCCOCC1)Oc1nccc(C)n1.
What is the InChIKey of 4-[(2S)-2-(4-methylpyrimidin-2-yl)oxyhex-5-enyl]-1,4-oxazepane?
The InChIKey is GWZLXTSMPXUPAJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-3-4-6-15(13-19-9-5-11-20-12-10-19)21-16-17-8-7-14(2)18-16/h3,7-8,15H,1,4-6,9-13H2,2H3/t15-/m0/s1.
What are the key properties of 4-[(2S)-2-(4-methylpyrimidin-2-yl)oxyhex-5-enyl]-1,4-oxazepane?
4-[(2S)-2-(4-methylpyrimidin-2-yl)oxyhex-5-enyl]-1,4-oxazepane has a molecular weight of 291.39 g/mol, XLogP of 2.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(4-methylpyrimidin-2-yl)oxyhex-5-enyl]-1,4-oxazepane is sourced from PubChem (CID 95895732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).