6-phenyl-2,4-di(propan-2-yl)-1,2,4,5-tetrazinan-3-one

C14H22N4O — CID 23651922

IUPAC6-phenyl-2,4-di(propan-2-yl)-1,2,4,5-tetrazinan-3-one
SMILESCC(C)N1NC(c2ccccc2)NN(C(C)C)C1=O
InChIInChI=1S/C14H22N4O/c1-10(2)17-14(19)18(11(3)4)16-13(15-17)12-8-6-5-7-9-12/h5-11,13,15-16H,1-4H3
InChIKeyWOCGCGMRXGHGOG-UHFFFAOYSA-N
MW262.36 g/mol
LogP2.25
Rot. Bonds3

About 6-phenyl-2,4-di(propan-2-yl)-1,2,4,5-tetrazinan-3-one

6-phenyl-2,4-di(propan-2-yl)-1,2,4,5-tetrazinan-3-one (PubChem CID 23651922) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is 6-phenyl-2,4-di(propan-2-yl)-1,2,4,5-tetrazinan-3-one.

Molecular Properties

Compound Name6-phenyl-2,4-di(propan-2-yl)-1,2,4,5-tetrazinan-3-one
PubChem CID23651922
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name6-phenyl-2,4-di(propan-2-yl)-1,2,4,5-tetrazinan-3-one
SMILESCC(C)N1NC(c2ccccc2)NN(C(C)C)C1=O
InChIInChI=1S/C14H22N4O/c1-10(2)17-14(19)18(11(3)4)16-13(15-17)12-8-6-5-7-9-12/h5-11,13,15-16H,1-4H3
InChIKeyWOCGCGMRXGHGOG-UHFFFAOYSA-N
XLogP2.25
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-2,4-di(propan-2-yl)-1,2,4,5-tetrazinan-3-one?
The IUPAC name of 6-phenyl-2,4-di(propan-2-yl)-1,2,4,5-tetrazinan-3-one (CID 23651922) is 6-phenyl-2,4-di(propan-2-yl)-1,2,4,5-tetrazinan-3-one.
What is the SMILES notation for 6-phenyl-2,4-di(propan-2-yl)-1,2,4,5-tetrazinan-3-one?
The canonical SMILES for 6-phenyl-2,4-di(propan-2-yl)-1,2,4,5-tetrazinan-3-one is CC(C)N1NC(c2ccccc2)NN(C(C)C)C1=O.
What is the InChIKey of 6-phenyl-2,4-di(propan-2-yl)-1,2,4,5-tetrazinan-3-one?
The InChIKey is WOCGCGMRXGHGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O/c1-10(2)17-14(19)18(11(3)4)16-13(15-17)12-8-6-5-7-9-12/h5-11,13,15-16H,1-4H3.
What are the key properties of 6-phenyl-2,4-di(propan-2-yl)-1,2,4,5-tetrazinan-3-one?
6-phenyl-2,4-di(propan-2-yl)-1,2,4,5-tetrazinan-3-one has a molecular weight of 262.36 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-2,4-di(propan-2-yl)-1,2,4,5-tetrazinan-3-one is sourced from PubChem (CID 23651922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).