N'-hydroxy-5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]pyrazine-2-carboximidamide

C9H12F3N5O2 — CID 136858031

IUPACN'-hydroxy-5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]pyrazine-2-carboximidamide
SMILESNC(=NO)c1cnc(N(CCO)CC(F)(F)F)cn1
InChIInChI=1S/C9H12F3N5O2/c10-9(11,12)5-17(1-2-18)7-4-14-6(3-15-7)8(13)16-19/h3-4,18-19H,1-2,5H2,(H2,13,16)
InChIKeyXIVKXMPNHKVCHK-UHFFFAOYSA-N
MW279.22 g/mol
LogP-0.07
Rot. Bonds5

About N'-hydroxy-5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]pyrazine-2-carboximidamide

N'-hydroxy-5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]pyrazine-2-carboximidamide (PubChem CID 136858031) has the molecular formula C9H12F3N5O2 and a molecular weight of 279.22 g/mol. Its IUPAC name is N'-hydroxy-5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]pyrazine-2-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]pyrazine-2-carboximidamide
PubChem CID136858031
Molecular FormulaC9H12F3N5O2
Molecular Weight279.22 g/mol
Exact Mass279.09
IUPAC NameN'-hydroxy-5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]pyrazine-2-carboximidamide
SMILESNC(=NO)c1cnc(N(CCO)CC(F)(F)F)cn1
InChIInChI=1S/C9H12F3N5O2/c10-9(11,12)5-17(1-2-18)7-4-14-6(3-15-7)8(13)16-19/h3-4,18-19H,1-2,5H2,(H2,13,16)
InChIKeyXIVKXMPNHKVCHK-UHFFFAOYSA-N
XLogP-0.07
TPSA107.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(2,6-Dimethyl-morpholin-4-yl)-N-hydroxy-pyrazine-2-carboxamidine
CID 135508899
CID 136959640
CID 136959640
5-(2,2-difluoroethylamino)-N'-hydroxypyrazine-2-carboximidamide
CID 137079330
N'-hydroxy-3-[methyl(propyl)amino]pyrazine-2-carboximidamide
CID 136296693
N'-hydroxy-3-(3-methylmorpholin-4-yl)pyrazine-2-carboximidamide
CID 136296915
5-[Ethyl(2,2,2-trifluoroethyl)amino]pyrazine-2-carboximidamide
CID 64272819
5-[Propyl(2,2,2-trifluoroethyl)amino]pyrazine-2-carboximidamide
CID 64273429
5-[Propan-2-yl(2,2,2-trifluoroethyl)amino]pyrazine-2-carboximidamide
CID 64273430
5-[Methyl(2,2,2-trifluoroethyl)amino]pyrazine-2-carboximidamide
CID 64273620
5-[Methyl(3,3,3-trifluoropropyl)amino]pyrazine-2-carboximidamide
CID 65537029
2-[[5-(Aminomethyl)pyrazin-2-yl]-(2,2-difluoroethyl)amino]ethanol
CID 107478418
2-[[3-(Aminomethyl)pyrazin-2-yl]-(2,2-difluoroethyl)amino]ethanol
CID 107478452

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]pyrazine-2-carboximidamide?
The IUPAC name of N'-hydroxy-5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]pyrazine-2-carboximidamide (CID 136858031) is N'-hydroxy-5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]pyrazine-2-carboximidamide.
What is the SMILES notation for N'-hydroxy-5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]pyrazine-2-carboximidamide?
The canonical SMILES for N'-hydroxy-5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]pyrazine-2-carboximidamide is NC(=NO)c1cnc(N(CCO)CC(F)(F)F)cn1.
What is the InChIKey of N'-hydroxy-5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]pyrazine-2-carboximidamide?
The InChIKey is XIVKXMPNHKVCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N5O2/c10-9(11,12)5-17(1-2-18)7-4-14-6(3-15-7)8(13)16-19/h3-4,18-19H,1-2,5H2,(H2,13,16).
What are the key properties of N'-hydroxy-5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]pyrazine-2-carboximidamide?
N'-hydroxy-5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]pyrazine-2-carboximidamide has a molecular weight of 279.22 g/mol, XLogP of -0.07, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]pyrazine-2-carboximidamide is sourced from PubChem (CID 136858031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).