4-[2-(6-ethyl-2-methylpyrimidin-4-yl)oxyhex-5-enyl]thiomorpholine

C17H27N3OS — CID 56912342

IUPAC4-[2-(6-ethyl-2-methylpyrimidin-4-yl)oxyhex-5-enyl]thiomorpholine
SMILESC=CCCC(CN1CCSCC1)Oc1cc(CC)nc(C)n1
InChIInChI=1S/C17H27N3OS/c1-4-6-7-16(13-20-8-10-22-11-9-20)21-17-12-15(5-2)18-14(3)19-17/h4,12,16H,1,5-11,13H2,2-3H3
InChIKeyIYMSDOFXBAGMQM-UHFFFAOYSA-N
MW321.49 g/mol
LogP3.11
Rot. Bonds8

About 4-[2-(6-ethyl-2-methylpyrimidin-4-yl)oxyhex-5-enyl]thiomorpholine

4-[2-(6-ethyl-2-methylpyrimidin-4-yl)oxyhex-5-enyl]thiomorpholine (PubChem CID 56912342) has the molecular formula C17H27N3OS and a molecular weight of 321.49 g/mol. Its IUPAC name is 4-[2-(6-ethyl-2-methylpyrimidin-4-yl)oxyhex-5-enyl]thiomorpholine.

Molecular Properties

Compound Name4-[2-(6-ethyl-2-methylpyrimidin-4-yl)oxyhex-5-enyl]thiomorpholine
PubChem CID56912342
Molecular FormulaC17H27N3OS
Molecular Weight321.49 g/mol
Exact Mass321.19
IUPAC Name4-[2-(6-ethyl-2-methylpyrimidin-4-yl)oxyhex-5-enyl]thiomorpholine
SMILESC=CCCC(CN1CCSCC1)Oc1cc(CC)nc(C)n1
InChIInChI=1S/C17H27N3OS/c1-4-6-7-16(13-20-8-10-22-11-9-20)21-17-12-15(5-2)18-14(3)19-17/h4,12,16H,1,5-11,13H2,2-3H3
InChIKeyIYMSDOFXBAGMQM-UHFFFAOYSA-N
XLogP3.11
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 53.11
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-[2-(6-ethyl-2-methylpyrimidin-4-yl)oxyhex-5-enyl]thiomorpholine?
The IUPAC name of 4-[2-(6-ethyl-2-methylpyrimidin-4-yl)oxyhex-5-enyl]thiomorpholine (CID 56912342) is 4-[2-(6-ethyl-2-methylpyrimidin-4-yl)oxyhex-5-enyl]thiomorpholine.
What is the SMILES notation for 4-[2-(6-ethyl-2-methylpyrimidin-4-yl)oxyhex-5-enyl]thiomorpholine?
The canonical SMILES for 4-[2-(6-ethyl-2-methylpyrimidin-4-yl)oxyhex-5-enyl]thiomorpholine is C=CCCC(CN1CCSCC1)Oc1cc(CC)nc(C)n1.
What is the InChIKey of 4-[2-(6-ethyl-2-methylpyrimidin-4-yl)oxyhex-5-enyl]thiomorpholine?
The InChIKey is IYMSDOFXBAGMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3OS/c1-4-6-7-16(13-20-8-10-22-11-9-20)21-17-12-15(5-2)18-14(3)19-17/h4,12,16H,1,5-11,13H2,2-3H3.
What are the key properties of 4-[2-(6-ethyl-2-methylpyrimidin-4-yl)oxyhex-5-enyl]thiomorpholine?
4-[2-(6-ethyl-2-methylpyrimidin-4-yl)oxyhex-5-enyl]thiomorpholine has a molecular weight of 321.49 g/mol, XLogP of 3.11, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-ethyl-2-methylpyrimidin-4-yl)oxyhex-5-enyl]thiomorpholine is sourced from PubChem (CID 56912342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).