N-(2,5-ditert-butylphenyl)-1-pyrimidin-2-ylethanimine

C20H27N3 — CID 87960916

IUPACN-(2,5-ditert-butylphenyl)-1-pyrimidin-2-ylethanimine
SMILESC/C(=N\c1cc(C(C)(C)C)ccc1C(C)(C)C)c1ncccn1
InChIInChI=1S/C20H27N3/c1-14(18-21-11-8-12-22-18)23-17-13-15(19(2,3)4)9-10-16(17)20(5,6)7/h8-13H,1-7H3/b23-14+
InChIKeyWIWFBWXBNYCFNA-OEAKJJBVSA-N
MW309.46 g/mol
LogP5.21
Rot. Bonds2

About N-(2,5-ditert-butylphenyl)-1-pyrimidin-2-ylethanimine

N-(2,5-ditert-butylphenyl)-1-pyrimidin-2-ylethanimine (PubChem CID 87960916) has the molecular formula C20H27N3 and a molecular weight of 309.46 g/mol. Its IUPAC name is N-(2,5-ditert-butylphenyl)-1-pyrimidin-2-ylethanimine.

Molecular Properties

Compound NameN-(2,5-ditert-butylphenyl)-1-pyrimidin-2-ylethanimine
PubChem CID87960916
Molecular FormulaC20H27N3
Molecular Weight309.46 g/mol
Exact Mass309.22
IUPAC NameN-(2,5-ditert-butylphenyl)-1-pyrimidin-2-ylethanimine
SMILESC/C(=N\c1cc(C(C)(C)C)ccc1C(C)(C)C)c1ncccn1
InChIInChI=1S/C20H27N3/c1-14(18-21-11-8-12-22-18)23-17-13-15(19(2,3)4)9-10-16(17)20(5,6)7/h8-13H,1-7H3/b23-14+
InChIKeyWIWFBWXBNYCFNA-OEAKJJBVSA-N
XLogP5.21
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.46
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-ditert-butylphenyl)-1-pyrimidin-2-ylethanimine?
The IUPAC name of N-(2,5-ditert-butylphenyl)-1-pyrimidin-2-ylethanimine (CID 87960916) is N-(2,5-ditert-butylphenyl)-1-pyrimidin-2-ylethanimine.
What is the SMILES notation for N-(2,5-ditert-butylphenyl)-1-pyrimidin-2-ylethanimine?
The canonical SMILES for N-(2,5-ditert-butylphenyl)-1-pyrimidin-2-ylethanimine is C/C(=N\c1cc(C(C)(C)C)ccc1C(C)(C)C)c1ncccn1.
What is the InChIKey of N-(2,5-ditert-butylphenyl)-1-pyrimidin-2-ylethanimine?
The InChIKey is WIWFBWXBNYCFNA-OEAKJJBVSA-N. The full InChI is InChI=1S/C20H27N3/c1-14(18-21-11-8-12-22-18)23-17-13-15(19(2,3)4)9-10-16(17)20(5,6)7/h8-13H,1-7H3/b23-14+.
What are the key properties of N-(2,5-ditert-butylphenyl)-1-pyrimidin-2-ylethanimine?
N-(2,5-ditert-butylphenyl)-1-pyrimidin-2-ylethanimine has a molecular weight of 309.46 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-ditert-butylphenyl)-1-pyrimidin-2-ylethanimine is sourced from PubChem (CID 87960916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).