tert-butyl 2,5-diamino-4-cyanoimidazole-1-carboxylate

C9H13N5O2 — CID 546351

IUPACtert-butyl 2,5-diamino-4-cyanoimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(N)nc(C#N)c1N
InChIInChI=1S/C9H13N5O2/c1-9(2,3)16-8(15)14-6(11)5(4-10)13-7(14)12/h11H2,1-3H3,(H2,12,13)
InChIKeyXYTBYHIEZZLUMF-UHFFFAOYSA-N
MW223.24 g/mol
LogP0.70
Rot. Bonds

About tert-butyl 2,5-diamino-4-cyanoimidazole-1-carboxylate

tert-butyl 2,5-diamino-4-cyanoimidazole-1-carboxylate (PubChem CID 546351) has the molecular formula C9H13N5O2 and a molecular weight of 223.24 g/mol. Its IUPAC name is tert-butyl 2,5-diamino-4-cyanoimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,5-diamino-4-cyanoimidazole-1-carboxylate
PubChem CID546351
Molecular FormulaC9H13N5O2
Molecular Weight223.24 g/mol
Exact Mass223.11
IUPAC Nametert-butyl 2,5-diamino-4-cyanoimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(N)nc(C#N)c1N
InChIInChI=1S/C9H13N5O2/c1-9(2,3)16-8(15)14-6(11)5(4-10)13-7(14)12/h11H2,1-3H3,(H2,12,13)
InChIKeyXYTBYHIEZZLUMF-UHFFFAOYSA-N
XLogP0.70
TPSA119.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,5-diamino-4-cyanoimidazole-1-carboxylate?
The IUPAC name of tert-butyl 2,5-diamino-4-cyanoimidazole-1-carboxylate (CID 546351) is tert-butyl 2,5-diamino-4-cyanoimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2,5-diamino-4-cyanoimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2,5-diamino-4-cyanoimidazole-1-carboxylate is CC(C)(C)OC(=O)n1c(N)nc(C#N)c1N.
What is the InChIKey of tert-butyl 2,5-diamino-4-cyanoimidazole-1-carboxylate?
The InChIKey is XYTBYHIEZZLUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O2/c1-9(2,3)16-8(15)14-6(11)5(4-10)13-7(14)12/h11H2,1-3H3,(H2,12,13).
What are the key properties of tert-butyl 2,5-diamino-4-cyanoimidazole-1-carboxylate?
tert-butyl 2,5-diamino-4-cyanoimidazole-1-carboxylate has a molecular weight of 223.24 g/mol, XLogP of 0.70, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,5-diamino-4-cyanoimidazole-1-carboxylate is sourced from PubChem (CID 546351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).