tert-butyl 3-(difluoromethyl)-2-(N'-methanimidoylcarbamimidoyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate

C13H18F2N6O2 — CID 144979551

IUPACtert-butyl 3-(difluoromethyl)-2-(N'-methanimidoylcarbamimidoyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
SMILES[H]/N=C/N=C(\N)c1nc2c(n1C(F)F)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H18F2N6O2/c1-13(2,3)23-12(22)20-4-7-8(5-20)21(11(14)15)10(19-7)9(17)18-6-16/h6,11H,4-5H2,1-3H3,(H3,16,17,18)
InChIKeyJTDFGXKXAXJEMY-UHFFFAOYSA-N
MW328.32 g/mol
LogP1.84
Rot. Bonds3

About tert-butyl 3-(difluoromethyl)-2-(N'-methanimidoylcarbamimidoyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate

tert-butyl 3-(difluoromethyl)-2-(N'-methanimidoylcarbamimidoyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate (PubChem CID 144979551) has the molecular formula C13H18F2N6O2 and a molecular weight of 328.32 g/mol. Its IUPAC name is tert-butyl 3-(difluoromethyl)-2-(N'-methanimidoylcarbamimidoyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(difluoromethyl)-2-(N'-methanimidoylcarbamimidoyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
PubChem CID144979551
Molecular FormulaC13H18F2N6O2
Molecular Weight328.32 g/mol
Exact Mass328.15
IUPAC Nametert-butyl 3-(difluoromethyl)-2-(N'-methanimidoylcarbamimidoyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
SMILES[H]/N=C/N=C(\N)c1nc2c(n1C(F)F)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H18F2N6O2/c1-13(2,3)23-12(22)20-4-7-8(5-20)21(11(14)15)10(19-7)9(17)18-6-16/h6,11H,4-5H2,1-3H3,(H3,16,17,18)
InChIKeyJTDFGXKXAXJEMY-UHFFFAOYSA-N
XLogP1.84
TPSA109.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 51.84
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 tert-butyl 3-(difluoromethyl)-2-(N'-methanimidoylcarbamimidoyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
The IUPAC name of tert-butyl 3-(difluoromethyl)-2-(N'-methanimidoylcarbamimidoyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate (CID 144979551) is tert-butyl 3-(difluoromethyl)-2-(N'-methanimidoylcarbamimidoyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate.
What is the SMILES notation for tert-butyl 3-(difluoromethyl)-2-(N'-methanimidoylcarbamimidoyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
The canonical SMILES for tert-butyl 3-(difluoromethyl)-2-(N'-methanimidoylcarbamimidoyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate is [H]/N=C/N=C(\N)c1nc2c(n1C(F)F)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 3-(difluoromethyl)-2-(N'-methanimidoylcarbamimidoyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
The InChIKey is JTDFGXKXAXJEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N6O2/c1-13(2,3)23-12(22)20-4-7-8(5-20)21(11(14)15)10(19-7)9(17)18-6-16/h6,11H,4-5H2,1-3H3,(H3,16,17,18).
What are the key properties of tert-butyl 3-(difluoromethyl)-2-(N'-methanimidoylcarbamimidoyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
tert-butyl 3-(difluoromethyl)-2-(N'-methanimidoylcarbamimidoyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate has a molecular weight of 328.32 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(difluoromethyl)-2-(N'-methanimidoylcarbamimidoyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate is sourced from PubChem (CID 144979551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).