2-but-2-ynoxy-4-methylpyrimidine

C9H10N2O — CID 126954199

IUPAC2-but-2-ynoxy-4-methylpyrimidine
SMILESCC#CCOc1nccc(C)n1
InChIInChI=1S/C9H10N2O/c1-3-4-7-12-9-10-6-5-8(2)11-9/h5-6H,7H2,1-2H3
InChIKeyGRYHBIIWJRCKHZ-UHFFFAOYSA-N
MW162.19 g/mol
LogP1.19
Rot. Bonds2

About 2-but-2-ynoxy-4-methylpyrimidine

2-but-2-ynoxy-4-methylpyrimidine (PubChem CID 126954199) has the molecular formula C9H10N2O and a molecular weight of 162.19 g/mol. Its IUPAC name is 2-but-2-ynoxy-4-methylpyrimidine.

Molecular Properties

Compound Name2-but-2-ynoxy-4-methylpyrimidine
PubChem CID126954199
Molecular FormulaC9H10N2O
Molecular Weight162.19 g/mol
Exact Mass162.08
IUPAC Name2-but-2-ynoxy-4-methylpyrimidine
SMILESCC#CCOc1nccc(C)n1
InChIInChI=1S/C9H10N2O/c1-3-4-7-12-9-10-6-5-8(2)11-9/h5-6H,7H2,1-2H3
InChIKeyGRYHBIIWJRCKHZ-UHFFFAOYSA-N
XLogP1.19
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 51.19
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 2-but-2-ynoxy-4-methylpyrimidine?
The IUPAC name of 2-but-2-ynoxy-4-methylpyrimidine (CID 126954199) is 2-but-2-ynoxy-4-methylpyrimidine.
What is the SMILES notation for 2-but-2-ynoxy-4-methylpyrimidine?
The canonical SMILES for 2-but-2-ynoxy-4-methylpyrimidine is CC#CCOc1nccc(C)n1.
What is the InChIKey of 2-but-2-ynoxy-4-methylpyrimidine?
The InChIKey is GRYHBIIWJRCKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O/c1-3-4-7-12-9-10-6-5-8(2)11-9/h5-6H,7H2,1-2H3.
What are the key properties of 2-but-2-ynoxy-4-methylpyrimidine?
2-but-2-ynoxy-4-methylpyrimidine has a molecular weight of 162.19 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-ynoxy-4-methylpyrimidine is sourced from PubChem (CID 126954199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).