2,2,4,4-tetramethyl-6-[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]propan-2-yloxy]hexan-3-one

C21H30N4O2 — CID 139546834

IUPAC2,2,4,4-tetramethyl-6-[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]propan-2-yloxy]hexan-3-one
SMILESCC(C)(C)C(=O)C(C)(C)CCOC(C)(C)c1ccc(-c2nncnn2)cc1
InChIInChI=1S/C21H30N4O2/c1-19(2,3)18(26)20(4,5)12-13-27-21(6,7)16-10-8-15(9-11-16)17-24-22-14-23-25-17/h8-11,14H,12-13H2,1-7H3
InChIKeyLQFBAHLFMKUQMB-UHFFFAOYSA-N
MW370.50 g/mol
LogP4.22
Rot. Bonds7

About 2,2,4,4-tetramethyl-6-[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]propan-2-yloxy]hexan-3-one

2,2,4,4-tetramethyl-6-[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]propan-2-yloxy]hexan-3-one (PubChem CID 139546834) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 2,2,4,4-tetramethyl-6-[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]propan-2-yloxy]hexan-3-one.

Molecular Properties

Compound Name2,2,4,4-tetramethyl-6-[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]propan-2-yloxy]hexan-3-one
PubChem CID139546834
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name2,2,4,4-tetramethyl-6-[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]propan-2-yloxy]hexan-3-one
SMILESCC(C)(C)C(=O)C(C)(C)CCOC(C)(C)c1ccc(-c2nncnn2)cc1
InChIInChI=1S/C21H30N4O2/c1-19(2,3)18(26)20(4,5)12-13-27-21(6,7)16-10-8-15(9-11-16)17-24-22-14-23-25-17/h8-11,14H,12-13H2,1-7H3
InChIKeyLQFBAHLFMKUQMB-UHFFFAOYSA-N
XLogP4.22
TPSA77.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2,4,4-tetramethyl-6-[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]propan-2-yloxy]hexan-3-one?
The IUPAC name of 2,2,4,4-tetramethyl-6-[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]propan-2-yloxy]hexan-3-one (CID 139546834) is 2,2,4,4-tetramethyl-6-[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]propan-2-yloxy]hexan-3-one.
What is the SMILES notation for 2,2,4,4-tetramethyl-6-[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]propan-2-yloxy]hexan-3-one?
The canonical SMILES for 2,2,4,4-tetramethyl-6-[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]propan-2-yloxy]hexan-3-one is CC(C)(C)C(=O)C(C)(C)CCOC(C)(C)c1ccc(-c2nncnn2)cc1.
What is the InChIKey of 2,2,4,4-tetramethyl-6-[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]propan-2-yloxy]hexan-3-one?
The InChIKey is LQFBAHLFMKUQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-19(2,3)18(26)20(4,5)12-13-27-21(6,7)16-10-8-15(9-11-16)17-24-22-14-23-25-17/h8-11,14H,12-13H2,1-7H3.
What are the key properties of 2,2,4,4-tetramethyl-6-[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]propan-2-yloxy]hexan-3-one?
2,2,4,4-tetramethyl-6-[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]propan-2-yloxy]hexan-3-one has a molecular weight of 370.50 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4-tetramethyl-6-[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]propan-2-yloxy]hexan-3-one is sourced from PubChem (CID 139546834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).