4-but-2-ynoxy-6-(4-methylpiperidin-1-yl)pyrimidine

C14H19N3O — CID 58701797

IUPAC4-but-2-ynoxy-6-(4-methylpiperidin-1-yl)pyrimidine
SMILESCC#CCOc1cc(N2CCC(C)CC2)ncn1
InChIInChI=1S/C14H19N3O/c1-3-4-9-18-14-10-13(15-11-16-14)17-7-5-12(2)6-8-17/h10-12H,5-9H2,1-2H3
InChIKeyOZOGPPMATNLDIW-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.12
Rot. Bonds3

About 4-but-2-ynoxy-6-(4-methylpiperidin-1-yl)pyrimidine

4-but-2-ynoxy-6-(4-methylpiperidin-1-yl)pyrimidine (PubChem CID 58701797) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 4-but-2-ynoxy-6-(4-methylpiperidin-1-yl)pyrimidine.

Molecular Properties

Compound Name4-but-2-ynoxy-6-(4-methylpiperidin-1-yl)pyrimidine
PubChem CID58701797
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name4-but-2-ynoxy-6-(4-methylpiperidin-1-yl)pyrimidine
SMILESCC#CCOc1cc(N2CCC(C)CC2)ncn1
InChIInChI=1S/C14H19N3O/c1-3-4-9-18-14-10-13(15-11-16-14)17-7-5-12(2)6-8-17/h10-12H,5-9H2,1-2H3
InChIKeyOZOGPPMATNLDIW-UHFFFAOYSA-N
XLogP2.12
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 97325062
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Frequently Asked Questions

What is the IUPAC name of 4-but-2-ynoxy-6-(4-methylpiperidin-1-yl)pyrimidine?
The IUPAC name of 4-but-2-ynoxy-6-(4-methylpiperidin-1-yl)pyrimidine (CID 58701797) is 4-but-2-ynoxy-6-(4-methylpiperidin-1-yl)pyrimidine.
What is the SMILES notation for 4-but-2-ynoxy-6-(4-methylpiperidin-1-yl)pyrimidine?
The canonical SMILES for 4-but-2-ynoxy-6-(4-methylpiperidin-1-yl)pyrimidine is CC#CCOc1cc(N2CCC(C)CC2)ncn1.
What is the InChIKey of 4-but-2-ynoxy-6-(4-methylpiperidin-1-yl)pyrimidine?
The InChIKey is OZOGPPMATNLDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-3-4-9-18-14-10-13(15-11-16-14)17-7-5-12(2)6-8-17/h10-12H,5-9H2,1-2H3.
What are the key properties of 4-but-2-ynoxy-6-(4-methylpiperidin-1-yl)pyrimidine?
4-but-2-ynoxy-6-(4-methylpiperidin-1-yl)pyrimidine has a molecular weight of 245.33 g/mol, XLogP of 2.12, 3 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-(4-methylpiperidin-1-yl)pyrimidine is sourced from PubChem (CID 58701797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).