1-cyclooctyl-4-(4-methoxybut-2-ynoxy)-5-methylpyrimidin-2-one

C18H26N2O3 — CID 176553524

IUPAC1-cyclooctyl-4-(4-methoxybut-2-ynoxy)-5-methylpyrimidin-2-one
SMILESCOCC#CCOc1nc(=O)n(C2CCCCCCC2)cc1C
InChIInChI=1S/C18H26N2O3/c1-15-14-20(16-10-6-4-3-5-7-11-16)18(21)19-17(15)23-13-9-8-12-22-2/h14,16H,3-7,10-13H2,1-2H3
InChIKeyHGVYKDYYWFVDOF-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.87
Rot. Bonds4

About 1-cyclooctyl-4-(4-methoxybut-2-ynoxy)-5-methylpyrimidin-2-one

1-cyclooctyl-4-(4-methoxybut-2-ynoxy)-5-methylpyrimidin-2-one (PubChem CID 176553524) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-cyclooctyl-4-(4-methoxybut-2-ynoxy)-5-methylpyrimidin-2-one.

Molecular Properties

Compound Name1-cyclooctyl-4-(4-methoxybut-2-ynoxy)-5-methylpyrimidin-2-one
PubChem CID176553524
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name1-cyclooctyl-4-(4-methoxybut-2-ynoxy)-5-methylpyrimidin-2-one
SMILESCOCC#CCOc1nc(=O)n(C2CCCCCCC2)cc1C
InChIInChI=1S/C18H26N2O3/c1-15-14-20(16-10-6-4-3-5-7-11-16)18(21)19-17(15)23-13-9-8-12-22-2/h14,16H,3-7,10-13H2,1-2H3
InChIKeyHGVYKDYYWFVDOF-UHFFFAOYSA-N
XLogP2.87
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclooctyl-4-(4-methoxybut-2-ynoxy)-5-methylpyrimidin-2-one?
The IUPAC name of 1-cyclooctyl-4-(4-methoxybut-2-ynoxy)-5-methylpyrimidin-2-one (CID 176553524) is 1-cyclooctyl-4-(4-methoxybut-2-ynoxy)-5-methylpyrimidin-2-one.
What is the SMILES notation for 1-cyclooctyl-4-(4-methoxybut-2-ynoxy)-5-methylpyrimidin-2-one?
The canonical SMILES for 1-cyclooctyl-4-(4-methoxybut-2-ynoxy)-5-methylpyrimidin-2-one is COCC#CCOc1nc(=O)n(C2CCCCCCC2)cc1C.
What is the InChIKey of 1-cyclooctyl-4-(4-methoxybut-2-ynoxy)-5-methylpyrimidin-2-one?
The InChIKey is HGVYKDYYWFVDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-15-14-20(16-10-6-4-3-5-7-11-16)18(21)19-17(15)23-13-9-8-12-22-2/h14,16H,3-7,10-13H2,1-2H3.
What are the key properties of 1-cyclooctyl-4-(4-methoxybut-2-ynoxy)-5-methylpyrimidin-2-one?
1-cyclooctyl-4-(4-methoxybut-2-ynoxy)-5-methylpyrimidin-2-one has a molecular weight of 318.42 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclooctyl-4-(4-methoxybut-2-ynoxy)-5-methylpyrimidin-2-one is sourced from PubChem (CID 176553524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).