4-but-2-ynoxy-6-phenylpyrimidine

C14H12N2O — CID 22599792

IUPAC4-but-2-ynoxy-6-phenylpyrimidine
SMILESCC#CCOc1cc(-c2ccccc2)ncn1
InChIInChI=1S/C14H12N2O/c1-2-3-9-17-14-10-13(15-11-16-14)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1H3
InChIKeyMMJUOJUTPZWWJO-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.55
Rot. Bonds3

About 4-but-2-ynoxy-6-phenylpyrimidine

4-but-2-ynoxy-6-phenylpyrimidine (PubChem CID 22599792) has the molecular formula C14H12N2O and a molecular weight of 224.26 g/mol. Its IUPAC name is 4-but-2-ynoxy-6-phenylpyrimidine.

Molecular Properties

Compound Name4-but-2-ynoxy-6-phenylpyrimidine
PubChem CID22599792
Molecular FormulaC14H12N2O
Molecular Weight224.26 g/mol
Exact Mass224.09
IUPAC Name4-but-2-ynoxy-6-phenylpyrimidine
SMILESCC#CCOc1cc(-c2ccccc2)ncn1
InChIInChI=1S/C14H12N2O/c1-2-3-9-17-14-10-13(15-11-16-14)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1H3
InChIKeyMMJUOJUTPZWWJO-UHFFFAOYSA-N
XLogP2.55
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.55
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-phenylpyrimidine?
The IUPAC name of 4-but-2-ynoxy-6-phenylpyrimidine (CID 22599792) is 4-but-2-ynoxy-6-phenylpyrimidine.
What is the SMILES notation for 4-but-2-ynoxy-6-phenylpyrimidine?
The canonical SMILES for 4-but-2-ynoxy-6-phenylpyrimidine is CC#CCOc1cc(-c2ccccc2)ncn1.
What is the InChIKey of 4-but-2-ynoxy-6-phenylpyrimidine?
The InChIKey is MMJUOJUTPZWWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O/c1-2-3-9-17-14-10-13(15-11-16-14)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1H3.
What are the key properties of 4-but-2-ynoxy-6-phenylpyrimidine?
4-but-2-ynoxy-6-phenylpyrimidine has a molecular weight of 224.26 g/mol, XLogP of 2.55, 3 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-phenylpyrimidine is sourced from PubChem (CID 22599792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).