N,N-dimethyl-N'-[7-(1-phenoxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanimidamide

C16H18N6O — CID 3711884

IUPACN,N-dimethyl-N'-[7-(1-phenoxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanimidamide
SMILESCC(Oc1ccccc1)c1ccnc2nc(N=CN(C)C)nn12
InChIInChI=1S/C16H18N6O/c1-12(23-13-7-5-4-6-8-13)14-9-10-17-16-19-15(20-22(14)16)18-11-21(2)3/h4-12H,1-3H3
InChIKeyZWYOQNMHRGTUPL-UHFFFAOYSA-N
MW310.36 g/mol
LogP2.49
Rot. Bonds5

About N,N-dimethyl-N'-[7-(1-phenoxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanimidamide

N,N-dimethyl-N'-[7-(1-phenoxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanimidamide (PubChem CID 3711884) has the molecular formula C16H18N6O and a molecular weight of 310.36 g/mol. Its IUPAC name is N,N-dimethyl-N'-[7-(1-phenoxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanimidamide.

Molecular Properties

Compound NameN,N-dimethyl-N'-[7-(1-phenoxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanimidamide
PubChem CID3711884
Molecular FormulaC16H18N6O
Molecular Weight310.36 g/mol
Exact Mass310.15
IUPAC NameN,N-dimethyl-N'-[7-(1-phenoxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanimidamide
SMILESCC(Oc1ccccc1)c1ccnc2nc(N=CN(C)C)nn12
InChIInChI=1S/C16H18N6O/c1-12(23-13-7-5-4-6-8-13)14-9-10-17-16-19-15(20-22(14)16)18-11-21(2)3/h4-12H,1-3H3
InChIKeyZWYOQNMHRGTUPL-UHFFFAOYSA-N
XLogP2.49
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.49
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,N-dimethyl-N'-[7-(1-phenoxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanimidamide?
The IUPAC name of N,N-dimethyl-N'-[7-(1-phenoxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanimidamide (CID 3711884) is N,N-dimethyl-N'-[7-(1-phenoxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanimidamide.
What is the SMILES notation for N,N-dimethyl-N'-[7-(1-phenoxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanimidamide?
The canonical SMILES for N,N-dimethyl-N'-[7-(1-phenoxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanimidamide is CC(Oc1ccccc1)c1ccnc2nc(N=CN(C)C)nn12.
What is the InChIKey of N,N-dimethyl-N'-[7-(1-phenoxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanimidamide?
The InChIKey is ZWYOQNMHRGTUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O/c1-12(23-13-7-5-4-6-8-13)14-9-10-17-16-19-15(20-22(14)16)18-11-21(2)3/h4-12H,1-3H3.
What are the key properties of N,N-dimethyl-N'-[7-(1-phenoxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanimidamide?
N,N-dimethyl-N'-[7-(1-phenoxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanimidamide has a molecular weight of 310.36 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-N'-[7-(1-phenoxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanimidamide is sourced from PubChem (CID 3711884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).