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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Related Compounds

4-Methyl-2-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]pyrimidine
CID 75432365
N,N,5-trimethyl-2-{[1-(1,4-oxazepan-4-ylmethyl)pent-4-en-1-yl]oxy}pyrimidin-4-amine
CID 56890410
4-{2-[(4-Methylpyrimidin-2-YL)oxy]hex-5-EN-1-YL}thiomorpholine
CID 56899390
N-ethyl-N-methyl-2-{[1-(1,4-oxazepan-4-ylmethyl)pent-4-en-1-yl]oxy}pyrimidin-4-amine
CID 56909424
N-ethyl-N-methyl-2-{[1-(morpholin-4-ylmethyl)pent-4-en-1-yl]oxy}pyrimidin-4-amine
CID 56909932
4-{2-[(4-Methylpyrimidin-2-YL)oxy]hex-5-EN-1-YL}-1,4-oxazepane
CID 56913523
5-[4-(Trifluoromethyl)pyrimidin-2-yl]-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine
CID 53618814
2-[4-(4-Methylpyrimidin-2-yl)morpholin-3-yl]ethanol
CID 75444426
4-methyl-2-[(3R)-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]pyrimidine
CID 86802449
N,N,N'-trimethyl-N'-[(2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyhex-5-enyl]ethane-1,2-diamine
CID 95897359
N,N-dimethyl-4-[[methyl-[[(2R)-oxan-2-yl]methyl]amino]methyl]pyrimidin-2-amine
CID 97859588
8-Methyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 134072836

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).