N-(aminomethylidene)-3-(difluoromethyl)-5-hydroxy-N'-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidamide

C9H12F2N6O — CID 144979207

IUPACN-(aminomethylidene)-3-(difluoromethyl)-5-hydroxy-N'-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidamide
SMILESC/N=C(\N=C\N)c1nc2c(n1C(F)F)CN(O)C2
InChIInChI=1S/C9H12F2N6O/c1-13-7(14-4-12)8-15-5-2-16(18)3-6(5)17(8)9(10)11/h4,9,18H,2-3H2,1H3,(H2,12,13,14)
InChIKeyZTEBWOHIDGGIJF-UHFFFAOYSA-N
MW258.23 g/mol
LogP0.35
Rot. Bonds2

About N-(aminomethylidene)-3-(difluoromethyl)-5-hydroxy-N'-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidamide

N-(aminomethylidene)-3-(difluoromethyl)-5-hydroxy-N'-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidamide (PubChem CID 144979207) has the molecular formula C9H12F2N6O and a molecular weight of 258.23 g/mol. Its IUPAC name is N-(aminomethylidene)-3-(difluoromethyl)-5-hydroxy-N'-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidamide.

Molecular Properties

Compound NameN-(aminomethylidene)-3-(difluoromethyl)-5-hydroxy-N'-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidamide
PubChem CID144979207
Molecular FormulaC9H12F2N6O
Molecular Weight258.23 g/mol
Exact Mass258.10
IUPAC NameN-(aminomethylidene)-3-(difluoromethyl)-5-hydroxy-N'-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidamide
SMILESC/N=C(\N=C\N)c1nc2c(n1C(F)F)CN(O)C2
InChIInChI=1S/C9H12F2N6O/c1-13-7(14-4-12)8-15-5-2-16(18)3-6(5)17(8)9(10)11/h4,9,18H,2-3H2,1H3,(H2,12,13,14)
InChIKeyZTEBWOHIDGGIJF-UHFFFAOYSA-N
XLogP0.35
TPSA92.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(aminomethylidene)-3-(difluoromethyl)-5-hydroxy-N'-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidamide?
The IUPAC name of N-(aminomethylidene)-3-(difluoromethyl)-5-hydroxy-N'-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidamide (CID 144979207) is N-(aminomethylidene)-3-(difluoromethyl)-5-hydroxy-N'-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidamide.
What is the SMILES notation for N-(aminomethylidene)-3-(difluoromethyl)-5-hydroxy-N'-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidamide?
The canonical SMILES for N-(aminomethylidene)-3-(difluoromethyl)-5-hydroxy-N'-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidamide is C/N=C(\N=C\N)c1nc2c(n1C(F)F)CN(O)C2.
What is the InChIKey of N-(aminomethylidene)-3-(difluoromethyl)-5-hydroxy-N'-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidamide?
The InChIKey is ZTEBWOHIDGGIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N6O/c1-13-7(14-4-12)8-15-5-2-16(18)3-6(5)17(8)9(10)11/h4,9,18H,2-3H2,1H3,(H2,12,13,14).
What are the key properties of N-(aminomethylidene)-3-(difluoromethyl)-5-hydroxy-N'-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidamide?
N-(aminomethylidene)-3-(difluoromethyl)-5-hydroxy-N'-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidamide has a molecular weight of 258.23 g/mol, XLogP of 0.35, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(aminomethylidene)-3-(difluoromethyl)-5-hydroxy-N'-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidamide is sourced from PubChem (CID 144979207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).