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

C13H17N3O — CID 58701794

IUPAC4-but-2-ynoxy-6-(2-methylpyrrolidin-1-yl)pyrimidine
SMILESCC#CCOc1cc(N2CCCC2C)ncn1
InChIInChI=1S/C13H17N3O/c1-3-4-8-17-13-9-12(14-10-15-13)16-7-5-6-11(16)2/h9-11H,5-8H2,1-2H3
InChIKeyMKMDMUCBQYXXSV-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.87
Rot. Bonds3

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

4-but-2-ynoxy-6-(2-methylpyrrolidin-1-yl)pyrimidine (PubChem CID 58701794) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 4-but-2-ynoxy-6-(2-methylpyrrolidin-1-yl)pyrimidine.

Molecular Properties

Compound Name4-but-2-ynoxy-6-(2-methylpyrrolidin-1-yl)pyrimidine
PubChem CID58701794
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name4-but-2-ynoxy-6-(2-methylpyrrolidin-1-yl)pyrimidine
SMILESCC#CCOc1cc(N2CCCC2C)ncn1
InChIInChI=1S/C13H17N3O/c1-3-4-8-17-13-9-12(14-10-15-13)16-7-5-6-11(16)2/h9-11H,5-8H2,1-2H3
InChIKeyMKMDMUCBQYXXSV-UHFFFAOYSA-N
XLogP1.87
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.87
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-(2-methylpyrrolidin-1-yl)pyrimidine?
The IUPAC name of 4-but-2-ynoxy-6-(2-methylpyrrolidin-1-yl)pyrimidine (CID 58701794) is 4-but-2-ynoxy-6-(2-methylpyrrolidin-1-yl)pyrimidine.
What is the SMILES notation for 4-but-2-ynoxy-6-(2-methylpyrrolidin-1-yl)pyrimidine?
The canonical SMILES for 4-but-2-ynoxy-6-(2-methylpyrrolidin-1-yl)pyrimidine is CC#CCOc1cc(N2CCCC2C)ncn1.
What is the InChIKey of 4-but-2-ynoxy-6-(2-methylpyrrolidin-1-yl)pyrimidine?
The InChIKey is MKMDMUCBQYXXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-3-4-8-17-13-9-12(14-10-15-13)16-7-5-6-11(16)2/h9-11H,5-8H2,1-2H3.
What are the key properties of 4-but-2-ynoxy-6-(2-methylpyrrolidin-1-yl)pyrimidine?
4-but-2-ynoxy-6-(2-methylpyrrolidin-1-yl)pyrimidine has a molecular weight of 231.30 g/mol, XLogP of 1.87, 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-(2-methylpyrrolidin-1-yl)pyrimidine is sourced from PubChem (CID 58701794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).