4-but-2-ynoxy-6-(cyclohexylmethyl)pyrimidine

C15H20N2O — CID 11644433

IUPAC4-but-2-ynoxy-6-(cyclohexylmethyl)pyrimidine
SMILESCC#CCOc1cc(CC2CCCCC2)ncn1
InChIInChI=1S/C15H20N2O/c1-2-3-9-18-15-11-14(16-12-17-15)10-13-7-5-4-6-8-13/h11-13H,4-10H2,1H3
InChIKeyCSHJGHVCNSTPAD-UHFFFAOYSA-N
MW244.34 g/mol
LogP3.00
Rot. Bonds4

About 4-but-2-ynoxy-6-(cyclohexylmethyl)pyrimidine

4-but-2-ynoxy-6-(cyclohexylmethyl)pyrimidine (PubChem CID 11644433) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 4-but-2-ynoxy-6-(cyclohexylmethyl)pyrimidine.

Molecular Properties

Compound Name4-but-2-ynoxy-6-(cyclohexylmethyl)pyrimidine
PubChem CID11644433
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name4-but-2-ynoxy-6-(cyclohexylmethyl)pyrimidine
SMILESCC#CCOc1cc(CC2CCCCC2)ncn1
InChIInChI=1S/C15H20N2O/c1-2-3-9-18-15-11-14(16-12-17-15)10-13-7-5-4-6-8-13/h11-13H,4-10H2,1H3
InChIKeyCSHJGHVCNSTPAD-UHFFFAOYSA-N
XLogP3.00
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(cyclohexylmethyl)pyrimidine?
The IUPAC name of 4-but-2-ynoxy-6-(cyclohexylmethyl)pyrimidine (CID 11644433) is 4-but-2-ynoxy-6-(cyclohexylmethyl)pyrimidine.
What is the SMILES notation for 4-but-2-ynoxy-6-(cyclohexylmethyl)pyrimidine?
The canonical SMILES for 4-but-2-ynoxy-6-(cyclohexylmethyl)pyrimidine is CC#CCOc1cc(CC2CCCCC2)ncn1.
What is the InChIKey of 4-but-2-ynoxy-6-(cyclohexylmethyl)pyrimidine?
The InChIKey is CSHJGHVCNSTPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-2-3-9-18-15-11-14(16-12-17-15)10-13-7-5-4-6-8-13/h11-13H,4-10H2,1H3.
What are the key properties of 4-but-2-ynoxy-6-(cyclohexylmethyl)pyrimidine?
4-but-2-ynoxy-6-(cyclohexylmethyl)pyrimidine has a molecular weight of 244.34 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-2-ynoxy-6-(cyclohexylmethyl)pyrimidine is sourced from PubChem (CID 11644433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).