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

C20H27N3 — CID 69499017

IUPACN-(2,5-ditert-butylphenyl)-2-pyrimidin-2-ylethanimine
SMILESCC(C)(C)c1ccc(C(C)(C)C)c(/N=C/Cc2ncccn2)c1
InChIInChI=1S/C20H27N3/c1-19(2,3)15-8-9-16(20(4,5)6)17(14-15)21-13-10-18-22-11-7-12-23-18/h7-9,11-14H,10H2,1-6H3/b21-13+
InChIKeyTWNHGZHJVOOSRH-FYJGNVAPSA-N
MW309.46 g/mol
LogP5.02
Rot. Bonds3

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

N-(2,5-ditert-butylphenyl)-2-pyrimidin-2-ylethanimine (PubChem CID 69499017) has the molecular formula C20H27N3 and a molecular weight of 309.46 g/mol. Its IUPAC name is N-(2,5-ditert-butylphenyl)-2-pyrimidin-2-ylethanimine.

Molecular Properties

Compound NameN-(2,5-ditert-butylphenyl)-2-pyrimidin-2-ylethanimine
PubChem CID69499017
Molecular FormulaC20H27N3
Molecular Weight309.46 g/mol
Exact Mass309.22
IUPAC NameN-(2,5-ditert-butylphenyl)-2-pyrimidin-2-ylethanimine
SMILESCC(C)(C)c1ccc(C(C)(C)C)c(/N=C/Cc2ncccn2)c1
InChIInChI=1S/C20H27N3/c1-19(2,3)15-8-9-16(20(4,5)6)17(14-15)21-13-10-18-22-11-7-12-23-18/h7-9,11-14H,10H2,1-6H3/b21-13+
InChIKeyTWNHGZHJVOOSRH-FYJGNVAPSA-N
XLogP5.02
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.46
LogP ≤ 55.02
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)-2-pyrimidin-2-ylethanimine?
The IUPAC name of N-(2,5-ditert-butylphenyl)-2-pyrimidin-2-ylethanimine (CID 69499017) is N-(2,5-ditert-butylphenyl)-2-pyrimidin-2-ylethanimine.
What is the SMILES notation for N-(2,5-ditert-butylphenyl)-2-pyrimidin-2-ylethanimine?
The canonical SMILES for N-(2,5-ditert-butylphenyl)-2-pyrimidin-2-ylethanimine is CC(C)(C)c1ccc(C(C)(C)C)c(/N=C/Cc2ncccn2)c1.
What is the InChIKey of N-(2,5-ditert-butylphenyl)-2-pyrimidin-2-ylethanimine?
The InChIKey is TWNHGZHJVOOSRH-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H27N3/c1-19(2,3)15-8-9-16(20(4,5)6)17(14-15)21-13-10-18-22-11-7-12-23-18/h7-9,11-14H,10H2,1-6H3/b21-13+.
What are the key properties of N-(2,5-ditert-butylphenyl)-2-pyrimidin-2-ylethanimine?
N-(2,5-ditert-butylphenyl)-2-pyrimidin-2-ylethanimine has a molecular weight of 309.46 g/mol, XLogP of 5.02, 3 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)-2-pyrimidin-2-ylethanimine is sourced from PubChem (CID 69499017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).