2-phenyl-4-(3-prop-2-ynoxyphenyl)-6-(4-prop-2-ynoxyphenyl)pyrimidine

C28H20N2O2 — CID 155535793

IUPAC2-phenyl-4-(3-prop-2-ynoxyphenyl)-6-(4-prop-2-ynoxyphenyl)pyrimidine
SMILESC#CCOc1ccc(-c2cc(-c3cccc(OCC#C)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C28H20N2O2/c1-3-17-31-24-15-13-21(14-16-24)26-20-27(23-11-8-12-25(19-23)32-18-4-2)30-28(29-26)22-9-6-5-7-10-22/h1-2,5-16,19-20H,17-18H2
InChIKeyVOIBGZQAXPGHSU-UHFFFAOYSA-N
MW416.48 g/mol
LogP5.50
Rot. Bonds7

About 2-phenyl-4-(3-prop-2-ynoxyphenyl)-6-(4-prop-2-ynoxyphenyl)pyrimidine

2-phenyl-4-(3-prop-2-ynoxyphenyl)-6-(4-prop-2-ynoxyphenyl)pyrimidine (PubChem CID 155535793) has the molecular formula C28H20N2O2 and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-phenyl-4-(3-prop-2-ynoxyphenyl)-6-(4-prop-2-ynoxyphenyl)pyrimidine.

Molecular Properties

Compound Name2-phenyl-4-(3-prop-2-ynoxyphenyl)-6-(4-prop-2-ynoxyphenyl)pyrimidine
PubChem CID155535793
Molecular FormulaC28H20N2O2
Molecular Weight416.48 g/mol
Exact Mass416.15
IUPAC Name2-phenyl-4-(3-prop-2-ynoxyphenyl)-6-(4-prop-2-ynoxyphenyl)pyrimidine
SMILESC#CCOc1ccc(-c2cc(-c3cccc(OCC#C)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C28H20N2O2/c1-3-17-31-24-15-13-21(14-16-24)26-20-27(23-11-8-12-25(19-23)32-18-4-2)30-28(29-26)22-9-6-5-7-10-22/h1-2,5-16,19-20H,17-18H2
InChIKeyVOIBGZQAXPGHSU-UHFFFAOYSA-N
XLogP5.50
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.48
LogP ≤ 55.50
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 2-phenyl-4-(3-prop-2-ynoxyphenyl)-6-(4-prop-2-ynoxyphenyl)pyrimidine?
The IUPAC name of 2-phenyl-4-(3-prop-2-ynoxyphenyl)-6-(4-prop-2-ynoxyphenyl)pyrimidine (CID 155535793) is 2-phenyl-4-(3-prop-2-ynoxyphenyl)-6-(4-prop-2-ynoxyphenyl)pyrimidine.
What is the SMILES notation for 2-phenyl-4-(3-prop-2-ynoxyphenyl)-6-(4-prop-2-ynoxyphenyl)pyrimidine?
The canonical SMILES for 2-phenyl-4-(3-prop-2-ynoxyphenyl)-6-(4-prop-2-ynoxyphenyl)pyrimidine is C#CCOc1ccc(-c2cc(-c3cccc(OCC#C)c3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 2-phenyl-4-(3-prop-2-ynoxyphenyl)-6-(4-prop-2-ynoxyphenyl)pyrimidine?
The InChIKey is VOIBGZQAXPGHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O2/c1-3-17-31-24-15-13-21(14-16-24)26-20-27(23-11-8-12-25(19-23)32-18-4-2)30-28(29-26)22-9-6-5-7-10-22/h1-2,5-16,19-20H,17-18H2.
What are the key properties of 2-phenyl-4-(3-prop-2-ynoxyphenyl)-6-(4-prop-2-ynoxyphenyl)pyrimidine?
2-phenyl-4-(3-prop-2-ynoxyphenyl)-6-(4-prop-2-ynoxyphenyl)pyrimidine has a molecular weight of 416.48 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-(3-prop-2-ynoxyphenyl)-6-(4-prop-2-ynoxyphenyl)pyrimidine is sourced from PubChem (CID 155535793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).