2-phenyl-4,6-bis(4-prop-2-ynoxyphenyl)pyrimidine

C28H20N2O2 — CID 155548824

IUPAC2-phenyl-4,6-bis(4-prop-2-ynoxyphenyl)pyrimidine
SMILESC#CCOc1ccc(-c2cc(-c3ccc(OCC#C)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C28H20N2O2/c1-3-18-31-24-14-10-21(11-15-24)26-20-27(22-12-16-25(17-13-22)32-19-4-2)30-28(29-26)23-8-6-5-7-9-23/h1-2,5-17,20H,18-19H2
InChIKeyMMAJAMZQNABSJZ-UHFFFAOYSA-N
MW416.48 g/mol
LogP5.50
Rot. Bonds7

About 2-phenyl-4,6-bis(4-prop-2-ynoxyphenyl)pyrimidine

2-phenyl-4,6-bis(4-prop-2-ynoxyphenyl)pyrimidine (PubChem CID 155548824) has the molecular formula C28H20N2O2 and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-phenyl-4,6-bis(4-prop-2-ynoxyphenyl)pyrimidine.

Molecular Properties

Compound Name2-phenyl-4,6-bis(4-prop-2-ynoxyphenyl)pyrimidine
PubChem CID155548824
Molecular FormulaC28H20N2O2
Molecular Weight416.48 g/mol
Exact Mass416.15
IUPAC Name2-phenyl-4,6-bis(4-prop-2-ynoxyphenyl)pyrimidine
SMILESC#CCOc1ccc(-c2cc(-c3ccc(OCC#C)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C28H20N2O2/c1-3-18-31-24-14-10-21(11-15-24)26-20-27(22-12-16-25(17-13-22)32-19-4-2)30-28(29-26)23-8-6-5-7-9-23/h1-2,5-17,20H,18-19H2
InChIKeyMMAJAMZQNABSJZ-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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Related Compounds

4-Methoxy-2-(4-propoxyphenyl)quinazoline
CID 1612038
6-(4-Methoxyphenyl)pyrimidine-2,4-diamine
CID 2808121
6-[(Benzyloxy)methyl]-5-(4-{[(4-methoxyphenyl)methyl]amino}phenyl)pyrimidine-2,4-diamine
CID 11453509
5-[4-[3-[4-(2,4-Diamino-6-ethylpyrimidin-5-yl)phenoxy]propoxy]phenyl]-6-ethylpyrimidine-2,4-diamine;dihydrochloride
CID 60194459
4-(4-Methoxyphenyl)-6-phenylpyrimidin-2-amine
CID 12293992
4-[6-(4-Hydroxyphenyl)-2-phenylpyrimidin-4-yl]phenol
CID 789621
2,4-Diphenyl-6-(3-pyrrolidin-1-ylpropoxy)pyrimidine
CID 118723352
6-(4-Methoxyphenyl)-N~4~-Octylpyrimidine-2,4-Diamine
CID 75815438
6-(5-Phenoxypentyl)-5-phenylpyrimidine-2,4-diamine;hydrochloride
CID 155532752
5-Phenyl-6-[2-(2-phenylmethoxyphenyl)ethyl]pyrimidine-2,4-diamine;hydrochloride
CID 155539843
6-(4-Phenoxybutyl)-5-phenylpyrimidine-2,4-diamine;hydrochloride
CID 155544485
6-(3-Phenoxypropyl)-5-phenylpyrimidine-2,4-diamine;hydrochloride
CID 155555730

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4,6-bis(4-prop-2-ynoxyphenyl)pyrimidine?
The IUPAC name of 2-phenyl-4,6-bis(4-prop-2-ynoxyphenyl)pyrimidine (CID 155548824) is 2-phenyl-4,6-bis(4-prop-2-ynoxyphenyl)pyrimidine.
What is the SMILES notation for 2-phenyl-4,6-bis(4-prop-2-ynoxyphenyl)pyrimidine?
The canonical SMILES for 2-phenyl-4,6-bis(4-prop-2-ynoxyphenyl)pyrimidine is C#CCOc1ccc(-c2cc(-c3ccc(OCC#C)cc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 2-phenyl-4,6-bis(4-prop-2-ynoxyphenyl)pyrimidine?
The InChIKey is MMAJAMZQNABSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O2/c1-3-18-31-24-14-10-21(11-15-24)26-20-27(22-12-16-25(17-13-22)32-19-4-2)30-28(29-26)23-8-6-5-7-9-23/h1-2,5-17,20H,18-19H2.
What are the key properties of 2-phenyl-4,6-bis(4-prop-2-ynoxyphenyl)pyrimidine?
2-phenyl-4,6-bis(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-4,6-bis(4-prop-2-ynoxyphenyl)pyrimidine is sourced from PubChem (CID 155548824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).