N'-[7-[1-(4-tert-butyl-2-methylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-methoxymethanimidamide

C20H26N6O2 — CID 75245101

IUPACN'-[7-[1-(4-tert-butyl-2-methylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-methoxymethanimidamide
SMILESCONC=Nc1nc2nccc(C(C)Oc3ccc(C(C)(C)C)cc3C)n2n1
InChIInChI=1S/C20H26N6O2/c1-13-11-15(20(3,4)5)7-8-17(13)28-14(2)16-9-10-21-19-24-18(25-26(16)19)22-12-23-27-6/h7-12,14H,1-6H3,(H,22,23,25)
InChIKeyQHWMTKCGUKJTOC-UHFFFAOYSA-N
MW382.47 g/mol
LogP3.68
Rot. Bonds6

About N'-[7-[1-(4-tert-butyl-2-methylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-methoxymethanimidamide

N'-[7-[1-(4-tert-butyl-2-methylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-methoxymethanimidamide (PubChem CID 75245101) has the molecular formula C20H26N6O2 and a molecular weight of 382.47 g/mol. Its IUPAC name is N'-[7-[1-(4-tert-butyl-2-methylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-methoxymethanimidamide.

Molecular Properties

Compound NameN'-[7-[1-(4-tert-butyl-2-methylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-methoxymethanimidamide
PubChem CID75245101
Molecular FormulaC20H26N6O2
Molecular Weight382.47 g/mol
Exact Mass382.21
IUPAC NameN'-[7-[1-(4-tert-butyl-2-methylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-methoxymethanimidamide
SMILESCONC=Nc1nc2nccc(C(C)Oc3ccc(C(C)(C)C)cc3C)n2n1
InChIInChI=1S/C20H26N6O2/c1-13-11-15(20(3,4)5)7-8-17(13)28-14(2)16-9-10-21-19-24-18(25-26(16)19)22-12-23-27-6/h7-12,14H,1-6H3,(H,22,23,25)
InChIKeyQHWMTKCGUKJTOC-UHFFFAOYSA-N
XLogP3.68
TPSA85.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[7-[1-(4-tert-butyl-2-methylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-methoxymethanimidamide?
The IUPAC name of N'-[7-[1-(4-tert-butyl-2-methylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-methoxymethanimidamide (CID 75245101) is N'-[7-[1-(4-tert-butyl-2-methylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-methoxymethanimidamide.
What is the SMILES notation for N'-[7-[1-(4-tert-butyl-2-methylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-methoxymethanimidamide?
The canonical SMILES for N'-[7-[1-(4-tert-butyl-2-methylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-methoxymethanimidamide is CONC=Nc1nc2nccc(C(C)Oc3ccc(C(C)(C)C)cc3C)n2n1.
What is the InChIKey of N'-[7-[1-(4-tert-butyl-2-methylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-methoxymethanimidamide?
The InChIKey is QHWMTKCGUKJTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2/c1-13-11-15(20(3,4)5)7-8-17(13)28-14(2)16-9-10-21-19-24-18(25-26(16)19)22-12-23-27-6/h7-12,14H,1-6H3,(H,22,23,25).
What are the key properties of N'-[7-[1-(4-tert-butyl-2-methylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-methoxymethanimidamide?
N'-[7-[1-(4-tert-butyl-2-methylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-methoxymethanimidamide has a molecular weight of 382.47 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[7-[1-(4-tert-butyl-2-methylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-methoxymethanimidamide is sourced from PubChem (CID 75245101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).