4-but-2-ynoxy-6-(3-phenylphenoxy)pyrimidine

C20H16N2O2 — CID 22599719

IUPAC4-but-2-ynoxy-6-(3-phenylphenoxy)pyrimidine
SMILESCC#CCOc1cc(Oc2cccc(-c3ccccc3)c2)ncn1
InChIInChI=1S/C20H16N2O2/c1-2-3-12-23-19-14-20(22-15-21-19)24-18-11-7-10-17(13-18)16-8-5-4-6-9-16/h4-11,13-15H,12H2,1H3
InChIKeyQTDSWCUDAMPCJI-UHFFFAOYSA-N
MW316.36 g/mol
LogP4.34
Rot. Bonds5

About 4-but-2-ynoxy-6-(3-phenylphenoxy)pyrimidine

4-but-2-ynoxy-6-(3-phenylphenoxy)pyrimidine (PubChem CID 22599719) has the molecular formula C20H16N2O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is 4-but-2-ynoxy-6-(3-phenylphenoxy)pyrimidine.

Molecular Properties

Compound Name4-but-2-ynoxy-6-(3-phenylphenoxy)pyrimidine
PubChem CID22599719
Molecular FormulaC20H16N2O2
Molecular Weight316.36 g/mol
Exact Mass316.12
IUPAC Name4-but-2-ynoxy-6-(3-phenylphenoxy)pyrimidine
SMILESCC#CCOc1cc(Oc2cccc(-c3ccccc3)c2)ncn1
InChIInChI=1S/C20H16N2O2/c1-2-3-12-23-19-14-20(22-15-21-19)24-18-11-7-10-17(13-18)16-8-5-4-6-9-16/h4-11,13-15H,12H2,1H3
InChIKeyQTDSWCUDAMPCJI-UHFFFAOYSA-N
XLogP4.34
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 54.34
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-(3-phenylphenoxy)pyrimidine?
The IUPAC name of 4-but-2-ynoxy-6-(3-phenylphenoxy)pyrimidine (CID 22599719) is 4-but-2-ynoxy-6-(3-phenylphenoxy)pyrimidine.
What is the SMILES notation for 4-but-2-ynoxy-6-(3-phenylphenoxy)pyrimidine?
The canonical SMILES for 4-but-2-ynoxy-6-(3-phenylphenoxy)pyrimidine is CC#CCOc1cc(Oc2cccc(-c3ccccc3)c2)ncn1.
What is the InChIKey of 4-but-2-ynoxy-6-(3-phenylphenoxy)pyrimidine?
The InChIKey is QTDSWCUDAMPCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2/c1-2-3-12-23-19-14-20(22-15-21-19)24-18-11-7-10-17(13-18)16-8-5-4-6-9-16/h4-11,13-15H,12H2,1H3.
What are the key properties of 4-but-2-ynoxy-6-(3-phenylphenoxy)pyrimidine?
4-but-2-ynoxy-6-(3-phenylphenoxy)pyrimidine has a molecular weight of 316.36 g/mol, XLogP of 4.34, 5 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-(3-phenylphenoxy)pyrimidine is sourced from PubChem (CID 22599719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).