N'-[7-[1-(4-tert-butylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N,N-dimethylmethanimidamide

C20H26N6O — CID 4669945

IUPACN'-[7-[1-(4-tert-butylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N,N-dimethylmethanimidamide
SMILESCC(Oc1ccc(C(C)(C)C)cc1)c1ccnc2nc(N=CN(C)C)nn12
InChIInChI=1S/C20H26N6O/c1-14(27-16-9-7-15(8-10-16)20(2,3)4)17-11-12-21-19-23-18(24-26(17)19)22-13-25(5)6/h7-14H,1-6H3
InChIKeyXXJZXWHJOWHGRD-UHFFFAOYSA-N
MW366.47 g/mol
LogP3.78
Rot. Bonds5

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

N'-[7-[1-(4-tert-butylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N,N-dimethylmethanimidamide (PubChem CID 4669945) has the molecular formula C20H26N6O and a molecular weight of 366.47 g/mol. Its IUPAC name is N'-[7-[1-(4-tert-butylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[7-[1-(4-tert-butylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N,N-dimethylmethanimidamide
PubChem CID4669945
Molecular FormulaC20H26N6O
Molecular Weight366.47 g/mol
Exact Mass366.22
IUPAC NameN'-[7-[1-(4-tert-butylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N,N-dimethylmethanimidamide
SMILESCC(Oc1ccc(C(C)(C)C)cc1)c1ccnc2nc(N=CN(C)C)nn12
InChIInChI=1S/C20H26N6O/c1-14(27-16-9-7-15(8-10-16)20(2,3)4)17-11-12-21-19-23-18(24-26(17)19)22-13-25(5)6/h7-14H,1-6H3
InChIKeyXXJZXWHJOWHGRD-UHFFFAOYSA-N
XLogP3.78
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[7-[1-(4-tert-butylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[7-[1-(4-tert-butylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N,N-dimethylmethanimidamide (CID 4669945) is N'-[7-[1-(4-tert-butylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[7-[1-(4-tert-butylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[7-[1-(4-tert-butylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N,N-dimethylmethanimidamide is CC(Oc1ccc(C(C)(C)C)cc1)c1ccnc2nc(N=CN(C)C)nn12.
What is the InChIKey of N'-[7-[1-(4-tert-butylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N,N-dimethylmethanimidamide?
The InChIKey is XXJZXWHJOWHGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O/c1-14(27-16-9-7-15(8-10-16)20(2,3)4)17-11-12-21-19-23-18(24-26(17)19)22-13-25(5)6/h7-14H,1-6H3.
What are the key properties of N'-[7-[1-(4-tert-butylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N,N-dimethylmethanimidamide?
N'-[7-[1-(4-tert-butylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N,N-dimethylmethanimidamide has a molecular weight of 366.47 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[7-[1-(4-tert-butylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 4669945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).