2,4-ditert-butyl-6-phenyl-1,2,4,5-tetrazinan-3-one

C16H26N4O — CID 59736207

IUPAC2,4-ditert-butyl-6-phenyl-1,2,4,5-tetrazinan-3-one
SMILESCC(C)(C)N1NC(c2ccccc2)NN(C(C)(C)C)C1=O
InChIInChI=1S/C16H26N4O/c1-15(2,3)19-14(21)20(16(4,5)6)18-13(17-19)12-10-8-7-9-11-12/h7-11,13,17-18H,1-6H3
InChIKeyMYHFLBQGJNPCKO-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.03
Rot. Bonds1

About 2,4-ditert-butyl-6-phenyl-1,2,4,5-tetrazinan-3-one

2,4-ditert-butyl-6-phenyl-1,2,4,5-tetrazinan-3-one (PubChem CID 59736207) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-phenyl-1,2,4,5-tetrazinan-3-one.

Molecular Properties

Compound Name2,4-ditert-butyl-6-phenyl-1,2,4,5-tetrazinan-3-one
PubChem CID59736207
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name2,4-ditert-butyl-6-phenyl-1,2,4,5-tetrazinan-3-one
SMILESCC(C)(C)N1NC(c2ccccc2)NN(C(C)(C)C)C1=O
InChIInChI=1S/C16H26N4O/c1-15(2,3)19-14(21)20(16(4,5)6)18-13(17-19)12-10-8-7-9-11-12/h7-11,13,17-18H,1-6H3
InChIKeyMYHFLBQGJNPCKO-UHFFFAOYSA-N
XLogP3.03
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-phenyl-1,2,4,5-tetrazinan-3-one?
The IUPAC name of 2,4-ditert-butyl-6-phenyl-1,2,4,5-tetrazinan-3-one (CID 59736207) is 2,4-ditert-butyl-6-phenyl-1,2,4,5-tetrazinan-3-one.
What is the SMILES notation for 2,4-ditert-butyl-6-phenyl-1,2,4,5-tetrazinan-3-one?
The canonical SMILES for 2,4-ditert-butyl-6-phenyl-1,2,4,5-tetrazinan-3-one is CC(C)(C)N1NC(c2ccccc2)NN(C(C)(C)C)C1=O.
What is the InChIKey of 2,4-ditert-butyl-6-phenyl-1,2,4,5-tetrazinan-3-one?
The InChIKey is MYHFLBQGJNPCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O/c1-15(2,3)19-14(21)20(16(4,5)6)18-13(17-19)12-10-8-7-9-11-12/h7-11,13,17-18H,1-6H3.
What are the key properties of 2,4-ditert-butyl-6-phenyl-1,2,4,5-tetrazinan-3-one?
2,4-ditert-butyl-6-phenyl-1,2,4,5-tetrazinan-3-one has a molecular weight of 290.41 g/mol, XLogP of 3.03, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-phenyl-1,2,4,5-tetrazinan-3-one is sourced from PubChem (CID 59736207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).