N-tert-butyl-1-[3,6-dimethyl-5-[(3,5,6-trimethylpyrazin-2-yl)methoxymethyl]pyrazin-2-yl]methanimine oxide

C20H29N5O2 — CID 134502762

IUPACN-tert-butyl-1-[3,6-dimethyl-5-[(3,5,6-trimethylpyrazin-2-yl)methoxymethyl]pyrazin-2-yl]methanimine oxide
SMILESCc1nc(C)c(COCc2nc(C)c(/C=[N+](\[O-])C(C)(C)C)nc2C)nc1C
InChIInChI=1S/C20H29N5O2/c1-12-13(2)22-18(15(4)21-12)10-27-11-19-16(5)23-17(14(3)24-19)9-25(26)20(6,7)8/h9H,10-11H2,1-8H3/b25-9-
InChIKeyCBGHAAKTVRIHAP-MWYAZZEHSA-N
MW371.49 g/mol
LogP3.25
Rot. Bonds5

About N-tert-butyl-1-[3,6-dimethyl-5-[(3,5,6-trimethylpyrazin-2-yl)methoxymethyl]pyrazin-2-yl]methanimine oxide

N-tert-butyl-1-[3,6-dimethyl-5-[(3,5,6-trimethylpyrazin-2-yl)methoxymethyl]pyrazin-2-yl]methanimine oxide (PubChem CID 134502762) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is N-tert-butyl-1-[3,6-dimethyl-5-[(3,5,6-trimethylpyrazin-2-yl)methoxymethyl]pyrazin-2-yl]methanimine oxide.

Molecular Properties

Compound NameN-tert-butyl-1-[3,6-dimethyl-5-[(3,5,6-trimethylpyrazin-2-yl)methoxymethyl]pyrazin-2-yl]methanimine oxide
PubChem CID134502762
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC NameN-tert-butyl-1-[3,6-dimethyl-5-[(3,5,6-trimethylpyrazin-2-yl)methoxymethyl]pyrazin-2-yl]methanimine oxide
SMILESCc1nc(C)c(COCc2nc(C)c(/C=[N+](\[O-])C(C)(C)C)nc2C)nc1C
InChIInChI=1S/C20H29N5O2/c1-12-13(2)22-18(15(4)21-12)10-27-11-19-16(5)23-17(14(3)24-19)9-25(26)20(6,7)8/h9H,10-11H2,1-8H3/b25-9-
InChIKeyCBGHAAKTVRIHAP-MWYAZZEHSA-N
XLogP3.25
TPSA86.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2,3,5-Trimethyl-6-[(3,5,6-trimethylpyrazin-2-yl)methoxymethyl]pyrazine
CID 56599739
N-tert-butyl-1-[5-[[ethyl(methyl)carbamoyl]oxymethyl]-3,6-dimethylpyrazin-2-yl]methanimine oxide
CID 134402813
N-tert-butyl-1-[5-[[5-[(Z)-[tert-butyl(hydroxy)azaniumylidene]methyl]-3,6-dimethylpyrazin-2-yl]methoxymethyl]-3,6-dimethylpyrazin-2-yl]methanimine oxide
CID 137317151
(Z)-tert-butyl-[[3,6-dimethyl-5-[(3,5,6-trimethylpyrazin-2-yl)methoxymethyl]pyrazin-2-yl]methylidene]-hydroxyazanium
CID 153428361
tert-butyl-[[5-[[5-[(Z)-[tert-butyl(hydroxy)azaniumylidene]methyl]-3,6-dimethylpyrazin-2-yl]methoxymethyl]-3,6-dimethylpyrazin-2-yl]methylidene]-methylazanium
CID 157848794

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[3,6-dimethyl-5-[(3,5,6-trimethylpyrazin-2-yl)methoxymethyl]pyrazin-2-yl]methanimine oxide?
The IUPAC name of N-tert-butyl-1-[3,6-dimethyl-5-[(3,5,6-trimethylpyrazin-2-yl)methoxymethyl]pyrazin-2-yl]methanimine oxide (CID 134502762) is N-tert-butyl-1-[3,6-dimethyl-5-[(3,5,6-trimethylpyrazin-2-yl)methoxymethyl]pyrazin-2-yl]methanimine oxide.
What is the SMILES notation for N-tert-butyl-1-[3,6-dimethyl-5-[(3,5,6-trimethylpyrazin-2-yl)methoxymethyl]pyrazin-2-yl]methanimine oxide?
The canonical SMILES for N-tert-butyl-1-[3,6-dimethyl-5-[(3,5,6-trimethylpyrazin-2-yl)methoxymethyl]pyrazin-2-yl]methanimine oxide is Cc1nc(C)c(COCc2nc(C)c(/C=[N+](\[O-])C(C)(C)C)nc2C)nc1C.
What is the InChIKey of N-tert-butyl-1-[3,6-dimethyl-5-[(3,5,6-trimethylpyrazin-2-yl)methoxymethyl]pyrazin-2-yl]methanimine oxide?
The InChIKey is CBGHAAKTVRIHAP-MWYAZZEHSA-N. The full InChI is InChI=1S/C20H29N5O2/c1-12-13(2)22-18(15(4)21-12)10-27-11-19-16(5)23-17(14(3)24-19)9-25(26)20(6,7)8/h9H,10-11H2,1-8H3/b25-9-.
What are the key properties of N-tert-butyl-1-[3,6-dimethyl-5-[(3,5,6-trimethylpyrazin-2-yl)methoxymethyl]pyrazin-2-yl]methanimine oxide?
N-tert-butyl-1-[3,6-dimethyl-5-[(3,5,6-trimethylpyrazin-2-yl)methoxymethyl]pyrazin-2-yl]methanimine oxide has a molecular weight of 371.49 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[3,6-dimethyl-5-[(3,5,6-trimethylpyrazin-2-yl)methoxymethyl]pyrazin-2-yl]methanimine oxide is sourced from PubChem (CID 134502762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).