[5-amino-1-(methylcarbamoyl)imidazol-4-yl] N-tert-butylmethanimidate

C10H17N5O2 — CID 23546859

IUPAC[5-amino-1-(methylcarbamoyl)imidazol-4-yl] N-tert-butylmethanimidate
SMILESCNC(=O)n1cnc(O/C=N/C(C)(C)C)c1N
InChIInChI=1S/C10H17N5O2/c1-10(2,3)14-6-17-8-7(11)15(5-13-8)9(16)12-4/h5-6H,11H2,1-4H3,(H,12,16)/b14-6+
InChIKeySHVWYLQQVFCONK-MKMNVTDBSA-N
MW239.28 g/mol
LogP0.86
Rot. Bonds2

About [5-amino-1-(methylcarbamoyl)imidazol-4-yl] N-tert-butylmethanimidate

[5-amino-1-(methylcarbamoyl)imidazol-4-yl] N-tert-butylmethanimidate (PubChem CID 23546859) has the molecular formula C10H17N5O2 and a molecular weight of 239.28 g/mol. Its IUPAC name is [5-amino-1-(methylcarbamoyl)imidazol-4-yl] N-tert-butylmethanimidate.

Molecular Properties

Compound Name[5-amino-1-(methylcarbamoyl)imidazol-4-yl] N-tert-butylmethanimidate
PubChem CID23546859
Molecular FormulaC10H17N5O2
Molecular Weight239.28 g/mol
Exact Mass239.14
IUPAC Name[5-amino-1-(methylcarbamoyl)imidazol-4-yl] N-tert-butylmethanimidate
SMILESCNC(=O)n1cnc(O/C=N/C(C)(C)C)c1N
InChIInChI=1S/C10H17N5O2/c1-10(2,3)14-6-17-8-7(11)15(5-13-8)9(16)12-4/h5-6H,11H2,1-4H3,(H,12,16)/b14-6+
InChIKeySHVWYLQQVFCONK-MKMNVTDBSA-N
XLogP0.86
TPSA94.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 50.86
H-Bond Donors ≤ 52
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 [5-amino-1-(methylcarbamoyl)imidazol-4-yl] N-tert-butylmethanimidate?
The IUPAC name of [5-amino-1-(methylcarbamoyl)imidazol-4-yl] N-tert-butylmethanimidate (CID 23546859) is [5-amino-1-(methylcarbamoyl)imidazol-4-yl] N-tert-butylmethanimidate.
What is the SMILES notation for [5-amino-1-(methylcarbamoyl)imidazol-4-yl] N-tert-butylmethanimidate?
The canonical SMILES for [5-amino-1-(methylcarbamoyl)imidazol-4-yl] N-tert-butylmethanimidate is CNC(=O)n1cnc(O/C=N/C(C)(C)C)c1N.
What is the InChIKey of [5-amino-1-(methylcarbamoyl)imidazol-4-yl] N-tert-butylmethanimidate?
The InChIKey is SHVWYLQQVFCONK-MKMNVTDBSA-N. The full InChI is InChI=1S/C10H17N5O2/c1-10(2,3)14-6-17-8-7(11)15(5-13-8)9(16)12-4/h5-6H,11H2,1-4H3,(H,12,16)/b14-6+.
What are the key properties of [5-amino-1-(methylcarbamoyl)imidazol-4-yl] N-tert-butylmethanimidate?
[5-amino-1-(methylcarbamoyl)imidazol-4-yl] N-tert-butylmethanimidate has a molecular weight of 239.28 g/mol, XLogP of 0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-(methylcarbamoyl)imidazol-4-yl] N-tert-butylmethanimidate is sourced from PubChem (CID 23546859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).