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

C28H20N2O2 — CID 155568564

IUPAC2-phenyl-4,6-bis(3-prop-2-ynoxyphenyl)pyrimidine
SMILESC#CCOc1cccc(-c2cc(-c3cccc(OCC#C)c3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C28H20N2O2/c1-3-16-31-24-14-8-12-22(18-24)26-20-27(23-13-9-15-25(19-23)32-17-4-2)30-28(29-26)21-10-6-5-7-11-21/h1-2,5-15,18-20H,16-17H2
InChIKeyDIHHFXNPMORSTH-UHFFFAOYSA-N
MW416.48 g/mol
LogP5.50
Rot. Bonds7

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

2-phenyl-4,6-bis(3-prop-2-ynoxyphenyl)pyrimidine (PubChem CID 155568564) has the molecular formula C28H20N2O2 and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-phenyl-4,6-bis(3-prop-2-ynoxyphenyl)pyrimidine.

Molecular Properties

Compound Name2-phenyl-4,6-bis(3-prop-2-ynoxyphenyl)pyrimidine
PubChem CID155568564
Molecular FormulaC28H20N2O2
Molecular Weight416.48 g/mol
Exact Mass416.15
IUPAC Name2-phenyl-4,6-bis(3-prop-2-ynoxyphenyl)pyrimidine
SMILESC#CCOc1cccc(-c2cc(-c3cccc(OCC#C)c3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C28H20N2O2/c1-3-16-31-24-14-8-12-22(18-24)26-20-27(23-13-9-15-25(19-23)32-17-4-2)30-28(29-26)21-10-6-5-7-11-21/h1-2,5-15,18-20H,16-17H2
InChIKeyDIHHFXNPMORSTH-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

2-methylsulfonyl-4-(3-prop-2-ynoxyphenyl)-6-(trifluoromethyl)pyrimidine
CID 134201816
ethane;prop-2-ynoxybenzene
CID 144946264
2-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenoxy]phenyl]phenyl]-4,6-diphenylpyrimidine;2-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenoxy]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenoxy]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 157416880
2,6-bis(prop-2-ynoxy)naphthalene
CID 12710422
3-prop-2-ynoxyquinoline
CID 102847055
[3-(2,6-diphenylpyrimidin-4-yl)phenyl] prop-2-enoate
CID 175448130
2-phenyl-4,6-bis(4-phenylphenyl)pyrimidine
CID 58604250
2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-diphenylpyrimidine
CID 141329081
2,4-diphenyl-6-[4-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;bis(2,4-diphenyl-6-[4-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine)
CID 163726860
2,4-diphenyl-6-[3-[3-[6-phenyl-2-[3-(3-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine
CID 154613882
4,6-bis(3-bromophenyl)-2-phenylpyrimidine
CID 71270022
2-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 165105131

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4,6-bis(3-prop-2-ynoxyphenyl)pyrimidine?
The IUPAC name of 2-phenyl-4,6-bis(3-prop-2-ynoxyphenyl)pyrimidine (CID 155568564) is 2-phenyl-4,6-bis(3-prop-2-ynoxyphenyl)pyrimidine.
What is the SMILES notation for 2-phenyl-4,6-bis(3-prop-2-ynoxyphenyl)pyrimidine?
The canonical SMILES for 2-phenyl-4,6-bis(3-prop-2-ynoxyphenyl)pyrimidine is C#CCOc1cccc(-c2cc(-c3cccc(OCC#C)c3)nc(-c3ccccc3)n2)c1.
What is the InChIKey of 2-phenyl-4,6-bis(3-prop-2-ynoxyphenyl)pyrimidine?
The InChIKey is DIHHFXNPMORSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O2/c1-3-16-31-24-14-8-12-22(18-24)26-20-27(23-13-9-15-25(19-23)32-17-4-2)30-28(29-26)21-10-6-5-7-11-21/h1-2,5-15,18-20H,16-17H2.
What are the key properties of 2-phenyl-4,6-bis(3-prop-2-ynoxyphenyl)pyrimidine?
2-phenyl-4,6-bis(3-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(3-prop-2-ynoxyphenyl)pyrimidine is sourced from PubChem (CID 155568564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).