N'-[7-[(1R)-1-(4-fluorophenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-methoxymethanimidamide

C15H15FN6O2 — CID 7037043

IUPACN'-[7-[(1R)-1-(4-fluorophenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-methoxymethanimidamide
SMILESCONC=Nc1nc2nccc([C@@H](C)Oc3ccc(F)cc3)n2n1
InChIInChI=1S/C15H15FN6O2/c1-10(24-12-5-3-11(16)4-6-12)13-7-8-17-15-20-14(21-22(13)15)18-9-19-23-2/h3-10H,1-2H3,(H,18,19,21)/t10-/m1/s1
InChIKeyQOVUJDBECGTHGK-SNVBAGLBSA-N
MW330.32 g/mol
LogP2.21
Rot. Bonds6

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

N'-[7-[(1R)-1-(4-fluorophenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-methoxymethanimidamide (PubChem CID 7037043) has the molecular formula C15H15FN6O2 and a molecular weight of 330.32 g/mol. Its IUPAC name is N'-[7-[(1R)-1-(4-fluorophenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-methoxymethanimidamide.

Molecular Properties

Compound NameN'-[7-[(1R)-1-(4-fluorophenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-methoxymethanimidamide
PubChem CID7037043
Molecular FormulaC15H15FN6O2
Molecular Weight330.32 g/mol
Exact Mass330.12
IUPAC NameN'-[7-[(1R)-1-(4-fluorophenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-methoxymethanimidamide
SMILESCONC=Nc1nc2nccc([C@@H](C)Oc3ccc(F)cc3)n2n1
InChIInChI=1S/C15H15FN6O2/c1-10(24-12-5-3-11(16)4-6-12)13-7-8-17-15-20-14(21-22(13)15)18-9-19-23-2/h3-10H,1-2H3,(H,18,19,21)/t10-/m1/s1
InChIKeyQOVUJDBECGTHGK-SNVBAGLBSA-N
XLogP2.21
TPSA85.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 52.21
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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Related Compounds

2-[4-(2,6-Difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]-5-ethylpyrimidine
CID 118430570
4-(1-Phenoxyethyl)pyrimidin-2-amine
CID 4364907
N'-[7-[1-(4-chloro-2-methylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-methoxymethanimidamide
CID 3780244
B-Tpmf
CID 4436121
3-Fluoropropyl 4-[1,2,4]triazolo[1,5-a]pyrimidin-7-ylphenyl ether
CID 3725345
2-(4-(2,6-difluorophenoxy)-5-methyl-3-(propan-2-yloxy)-1H-pyrazol-1-yl)pyrimidine
CID 118430649
2-(4-Methoxyphenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2551439
2-(4-Fluorophenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2570053
N'-[7-[1-(3-chlorophenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N,N-dimethylmethanimidamide
CID 9632618
N'-{7-[1-(3-fluorophenoxy)ethyl][1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N,N-dimethyliminoformamide
CID 9634425
CM-Tpmf
CID 9604998
N'-[7-[1-(4-fluorophenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N,N-dimethylmethanimidamide
CID 5909635

Frequently Asked Questions

What is the IUPAC name of N'-[7-[(1R)-1-(4-fluorophenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-methoxymethanimidamide?
The IUPAC name of N'-[7-[(1R)-1-(4-fluorophenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-methoxymethanimidamide (CID 7037043) is N'-[7-[(1R)-1-(4-fluorophenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-methoxymethanimidamide.
What is the SMILES notation for N'-[7-[(1R)-1-(4-fluorophenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-methoxymethanimidamide?
The canonical SMILES for N'-[7-[(1R)-1-(4-fluorophenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-methoxymethanimidamide is CONC=Nc1nc2nccc([C@@H](C)Oc3ccc(F)cc3)n2n1.
What is the InChIKey of N'-[7-[(1R)-1-(4-fluorophenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-methoxymethanimidamide?
The InChIKey is QOVUJDBECGTHGK-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H15FN6O2/c1-10(24-12-5-3-11(16)4-6-12)13-7-8-17-15-20-14(21-22(13)15)18-9-19-23-2/h3-10H,1-2H3,(H,18,19,21)/t10-/m1/s1.
What are the key properties of N'-[7-[(1R)-1-(4-fluorophenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-methoxymethanimidamide?
N'-[7-[(1R)-1-(4-fluorophenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-methoxymethanimidamide has a molecular weight of 330.32 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[7-[(1R)-1-(4-fluorophenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-methoxymethanimidamide is sourced from PubChem (CID 7037043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).