N'-[6-[4-(difluoromethoxy)phenyl]-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N,N-dimethylmethanimidamide

C15H14F2N6O2 — CID 139829549

IUPACN'-[6-[4-(difluoromethoxy)phenyl]-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1nc2[nH]c(=O)c(-c3ccc(OC(F)F)cc3)cn2n1
InChIInChI=1S/C15H14F2N6O2/c1-22(2)8-18-14-20-15-19-12(24)11(7-23(15)21-14)9-3-5-10(6-4-9)25-13(16)17/h3-8,13H,1-2H3,(H,19,20,21,24)/b18-8+
InChIKeyXVAZZAOCGWMUAB-QGMBQPNBSA-N
MW348.31 g/mol
LogP1.91
Rot. Bonds5

About N'-[6-[4-(difluoromethoxy)phenyl]-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N,N-dimethylmethanimidamide

N'-[6-[4-(difluoromethoxy)phenyl]-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N,N-dimethylmethanimidamide (PubChem CID 139829549) has the molecular formula C15H14F2N6O2 and a molecular weight of 348.31 g/mol. Its IUPAC name is N'-[6-[4-(difluoromethoxy)phenyl]-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[6-[4-(difluoromethoxy)phenyl]-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N,N-dimethylmethanimidamide
PubChem CID139829549
Molecular FormulaC15H14F2N6O2
Molecular Weight348.31 g/mol
Exact Mass348.11
IUPAC NameN'-[6-[4-(difluoromethoxy)phenyl]-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1nc2[nH]c(=O)c(-c3ccc(OC(F)F)cc3)cn2n1
InChIInChI=1S/C15H14F2N6O2/c1-22(2)8-18-14-20-15-19-12(24)11(7-23(15)21-14)9-3-5-10(6-4-9)25-13(16)17/h3-8,13H,1-2H3,(H,19,20,21,24)/b18-8+
InChIKeyXVAZZAOCGWMUAB-QGMBQPNBSA-N
XLogP1.91
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 51.91
H-Bond Donors ≤ 51
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'-[6-[4-(difluoromethoxy)phenyl]-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[6-[4-(difluoromethoxy)phenyl]-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N,N-dimethylmethanimidamide (CID 139829549) is N'-[6-[4-(difluoromethoxy)phenyl]-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[6-[4-(difluoromethoxy)phenyl]-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[6-[4-(difluoromethoxy)phenyl]-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N,N-dimethylmethanimidamide is CN(C)/C=N/c1nc2[nH]c(=O)c(-c3ccc(OC(F)F)cc3)cn2n1.
What is the InChIKey of N'-[6-[4-(difluoromethoxy)phenyl]-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N,N-dimethylmethanimidamide?
The InChIKey is XVAZZAOCGWMUAB-QGMBQPNBSA-N. The full InChI is InChI=1S/C15H14F2N6O2/c1-22(2)8-18-14-20-15-19-12(24)11(7-23(15)21-14)9-3-5-10(6-4-9)25-13(16)17/h3-8,13H,1-2H3,(H,19,20,21,24)/b18-8+.
What are the key properties of N'-[6-[4-(difluoromethoxy)phenyl]-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N,N-dimethylmethanimidamide?
N'-[6-[4-(difluoromethoxy)phenyl]-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N,N-dimethylmethanimidamide has a molecular weight of 348.31 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-[4-(difluoromethoxy)phenyl]-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 139829549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).