2,6-ditert-butyl-4-(2,3-dihydro-1H-perimidin-2-yl)phenol

C25H30N2O — CID 2864280

IUPAC2,6-ditert-butyl-4-(2,3-dihydro-1H-perimidin-2-yl)phenol
SMILESCC(C)(C)c1cc(C2Nc3cccc4cccc(c34)N2)cc(C(C)(C)C)c1O
InChIInChI=1S/C25H30N2O/c1-24(2,3)17-13-16(14-18(22(17)28)25(4,5)6)23-26-19-11-7-9-15-10-8-12-20(27-23)21(15)19/h7-14,23,26-28H,1-6H3
InChIKeyWBSRWPYIVUJCCR-UHFFFAOYSA-N
MW374.53 g/mol
LogP6.68
Rot. Bonds1

About 2,6-ditert-butyl-4-(2,3-dihydro-1H-perimidin-2-yl)phenol

2,6-ditert-butyl-4-(2,3-dihydro-1H-perimidin-2-yl)phenol (PubChem CID 2864280) has the molecular formula C25H30N2O and a molecular weight of 374.53 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(2,3-dihydro-1H-perimidin-2-yl)phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(2,3-dihydro-1H-perimidin-2-yl)phenol
PubChem CID2864280
Molecular FormulaC25H30N2O
Molecular Weight374.53 g/mol
Exact Mass374.24
IUPAC Name2,6-ditert-butyl-4-(2,3-dihydro-1H-perimidin-2-yl)phenol
SMILESCC(C)(C)c1cc(C2Nc3cccc4cccc(c34)N2)cc(C(C)(C)C)c1O
InChIInChI=1S/C25H30N2O/c1-24(2,3)17-13-16(14-18(22(17)28)25(4,5)6)23-26-19-11-7-9-15-10-8-12-20(27-23)21(15)19/h7-14,23,26-28H,1-6H3
InChIKeyWBSRWPYIVUJCCR-UHFFFAOYSA-N
XLogP6.68
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.53
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_B(25)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(2,3-dihydro-1H-perimidin-2-yl)phenol?
The IUPAC name of 2,6-ditert-butyl-4-(2,3-dihydro-1H-perimidin-2-yl)phenol (CID 2864280) is 2,6-ditert-butyl-4-(2,3-dihydro-1H-perimidin-2-yl)phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-(2,3-dihydro-1H-perimidin-2-yl)phenol?
The canonical SMILES for 2,6-ditert-butyl-4-(2,3-dihydro-1H-perimidin-2-yl)phenol is CC(C)(C)c1cc(C2Nc3cccc4cccc(c34)N2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-(2,3-dihydro-1H-perimidin-2-yl)phenol?
The InChIKey is WBSRWPYIVUJCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O/c1-24(2,3)17-13-16(14-18(22(17)28)25(4,5)6)23-26-19-11-7-9-15-10-8-12-20(27-23)21(15)19/h7-14,23,26-28H,1-6H3.
What are the key properties of 2,6-ditert-butyl-4-(2,3-dihydro-1H-perimidin-2-yl)phenol?
2,6-ditert-butyl-4-(2,3-dihydro-1H-perimidin-2-yl)phenol has a molecular weight of 374.53 g/mol, XLogP of 6.68, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(2,3-dihydro-1H-perimidin-2-yl)phenol is sourced from PubChem (CID 2864280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).