4-but-2-ynoxy-6-cycloheptyloxypyrimidine

C15H20N2O2 — CID 22599803

IUPAC4-but-2-ynoxy-6-cycloheptyloxypyrimidine
SMILESCC#CCOc1cc(OC2CCCCCC2)ncn1
InChIInChI=1S/C15H20N2O2/c1-2-3-10-18-14-11-15(17-12-16-14)19-13-8-6-4-5-7-9-13/h11-13H,4-10H2,1H3
InChIKeySDSLAWGZRNMMBO-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.98
Rot. Bonds4

About 4-but-2-ynoxy-6-cycloheptyloxypyrimidine

4-but-2-ynoxy-6-cycloheptyloxypyrimidine (PubChem CID 22599803) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 4-but-2-ynoxy-6-cycloheptyloxypyrimidine.

Molecular Properties

Compound Name4-but-2-ynoxy-6-cycloheptyloxypyrimidine
PubChem CID22599803
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name4-but-2-ynoxy-6-cycloheptyloxypyrimidine
SMILESCC#CCOc1cc(OC2CCCCCC2)ncn1
InChIInChI=1S/C15H20N2O2/c1-2-3-10-18-14-11-15(17-12-16-14)19-13-8-6-4-5-7-9-13/h11-13H,4-10H2,1H3
InChIKeySDSLAWGZRNMMBO-UHFFFAOYSA-N
XLogP2.98
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-but-2-ynoxy-6-cycloheptyloxypyrimidine?
The IUPAC name of 4-but-2-ynoxy-6-cycloheptyloxypyrimidine (CID 22599803) is 4-but-2-ynoxy-6-cycloheptyloxypyrimidine.
What is the SMILES notation for 4-but-2-ynoxy-6-cycloheptyloxypyrimidine?
The canonical SMILES for 4-but-2-ynoxy-6-cycloheptyloxypyrimidine is CC#CCOc1cc(OC2CCCCCC2)ncn1.
What is the InChIKey of 4-but-2-ynoxy-6-cycloheptyloxypyrimidine?
The InChIKey is SDSLAWGZRNMMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-2-3-10-18-14-11-15(17-12-16-14)19-13-8-6-4-5-7-9-13/h11-13H,4-10H2,1H3.
What are the key properties of 4-but-2-ynoxy-6-cycloheptyloxypyrimidine?
4-but-2-ynoxy-6-cycloheptyloxypyrimidine has a molecular weight of 260.34 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-2-ynoxy-6-cycloheptyloxypyrimidine is sourced from PubChem (CID 22599803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).