methyl 2-(7-methyl-6-oxo-8,9-dihydropurin-1-yl)ethanimidate

C9H13N5O2 — CID 134555119

IUPACmethyl 2-(7-methyl-6-oxo-8,9-dihydropurin-1-yl)ethanimidate
SMILES[H]/N=C(/Cn1cnc2c(c1=O)N(C)CN2)OC
InChIInChI=1S/C9H13N5O2/c1-13-4-11-8-7(13)9(15)14(5-12-8)3-6(10)16-2/h5,10-11H,3-4H2,1-2H3/b10-6-
InChIKeyBINTVDGOUQHYPE-POHAHGRESA-N
MW223.24 g/mol
LogP-0.31
Rot. Bonds2

About methyl 2-(7-methyl-6-oxo-8,9-dihydropurin-1-yl)ethanimidate

methyl 2-(7-methyl-6-oxo-8,9-dihydropurin-1-yl)ethanimidate (PubChem CID 134555119) has the molecular formula C9H13N5O2 and a molecular weight of 223.24 g/mol. Its IUPAC name is methyl 2-(7-methyl-6-oxo-8,9-dihydropurin-1-yl)ethanimidate.

Molecular Properties

Compound Namemethyl 2-(7-methyl-6-oxo-8,9-dihydropurin-1-yl)ethanimidate
PubChem CID134555119
Molecular FormulaC9H13N5O2
Molecular Weight223.24 g/mol
Exact Mass223.11
IUPAC Namemethyl 2-(7-methyl-6-oxo-8,9-dihydropurin-1-yl)ethanimidate
SMILES[H]/N=C(/Cn1cnc2c(c1=O)N(C)CN2)OC
InChIInChI=1S/C9H13N5O2/c1-13-4-11-8-7(13)9(15)14(5-12-8)3-6(10)16-2/h5,10-11H,3-4H2,1-2H3/b10-6-
InChIKeyBINTVDGOUQHYPE-POHAHGRESA-N
XLogP-0.31
TPSA83.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 methyl 2-(7-methyl-6-oxo-8,9-dihydropurin-1-yl)ethanimidate?
The IUPAC name of methyl 2-(7-methyl-6-oxo-8,9-dihydropurin-1-yl)ethanimidate (CID 134555119) is methyl 2-(7-methyl-6-oxo-8,9-dihydropurin-1-yl)ethanimidate.
What is the SMILES notation for methyl 2-(7-methyl-6-oxo-8,9-dihydropurin-1-yl)ethanimidate?
The canonical SMILES for methyl 2-(7-methyl-6-oxo-8,9-dihydropurin-1-yl)ethanimidate is [H]/N=C(/Cn1cnc2c(c1=O)N(C)CN2)OC.
What is the InChIKey of methyl 2-(7-methyl-6-oxo-8,9-dihydropurin-1-yl)ethanimidate?
The InChIKey is BINTVDGOUQHYPE-POHAHGRESA-N. The full InChI is InChI=1S/C9H13N5O2/c1-13-4-11-8-7(13)9(15)14(5-12-8)3-6(10)16-2/h5,10-11H,3-4H2,1-2H3/b10-6-.
What are the key properties of methyl 2-(7-methyl-6-oxo-8,9-dihydropurin-1-yl)ethanimidate?
methyl 2-(7-methyl-6-oxo-8,9-dihydropurin-1-yl)ethanimidate has a molecular weight of 223.24 g/mol, XLogP of -0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(7-methyl-6-oxo-8,9-dihydropurin-1-yl)ethanimidate is sourced from PubChem (CID 134555119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).