N'-[7-[(1S)-1-(3-fluorophenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N,N-dimethylmethanimidamide

C16H17FN6O — CID 7093967

IUPACN'-[7-[(1S)-1-(3-fluorophenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N,N-dimethylmethanimidamide
SMILESC[C@H](Oc1cccc(F)c1)c1ccnc2nc(N=CN(C)C)nn12
InChIInChI=1S/C16H17FN6O/c1-11(24-13-6-4-5-12(17)9-13)14-7-8-18-16-20-15(21-23(14)16)19-10-22(2)3/h4-11H,1-3H3/t11-/m0/s1
InChIKeyMNZCEZOYFDJLDX-NSHDSACASA-N
MW328.35 g/mol
LogP2.62
Rot. Bonds5

About N'-[7-[(1S)-1-(3-fluorophenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N,N-dimethylmethanimidamide

N'-[7-[(1S)-1-(3-fluorophenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N,N-dimethylmethanimidamide (PubChem CID 7093967) has the molecular formula C16H17FN6O and a molecular weight of 328.35 g/mol. Its IUPAC name is N'-[7-[(1S)-1-(3-fluorophenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[7-[(1S)-1-(3-fluorophenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N,N-dimethylmethanimidamide
PubChem CID7093967
Molecular FormulaC16H17FN6O
Molecular Weight328.35 g/mol
Exact Mass328.14
IUPAC NameN'-[7-[(1S)-1-(3-fluorophenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N,N-dimethylmethanimidamide
SMILESC[C@H](Oc1cccc(F)c1)c1ccnc2nc(N=CN(C)C)nn12
InChIInChI=1S/C16H17FN6O/c1-11(24-13-6-4-5-12(17)9-13)14-7-8-18-16-20-15(21-23(14)16)19-10-22(2)3/h4-11H,1-3H3/t11-/m0/s1
InChIKeyMNZCEZOYFDJLDX-NSHDSACASA-N
XLogP2.62
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.62
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-[(1S)-1-(3-fluorophenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[7-[(1S)-1-(3-fluorophenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N,N-dimethylmethanimidamide (CID 7093967) is N'-[7-[(1S)-1-(3-fluorophenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[7-[(1S)-1-(3-fluorophenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[7-[(1S)-1-(3-fluorophenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N,N-dimethylmethanimidamide is C[C@H](Oc1cccc(F)c1)c1ccnc2nc(N=CN(C)C)nn12.
What is the InChIKey of N'-[7-[(1S)-1-(3-fluorophenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N,N-dimethylmethanimidamide?
The InChIKey is MNZCEZOYFDJLDX-NSHDSACASA-N. The full InChI is InChI=1S/C16H17FN6O/c1-11(24-13-6-4-5-12(17)9-13)14-7-8-18-16-20-15(21-23(14)16)19-10-22(2)3/h4-11H,1-3H3/t11-/m0/s1.
What are the key properties of N'-[7-[(1S)-1-(3-fluorophenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N,N-dimethylmethanimidamide?
N'-[7-[(1S)-1-(3-fluorophenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N,N-dimethylmethanimidamide has a molecular weight of 328.35 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[7-[(1S)-1-(3-fluorophenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 7093967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).