2-imino-9-methyl-5H-purin-6-one

C6H7N5O — CID 138059574

IUPAC2-imino-9-methyl-5H-purin-6-one
SMILES[H]/N=C1\N=C2C(N=CN2C)C(=O)N1
InChIInChI=1S/C6H7N5O/c1-11-2-8-3-4(11)9-6(7)10-5(3)12/h2-3H,1H3,(H2,7,10,12)
InChIKeyAQOKSUJDITVQKW-UHFFFAOYSA-N
MW165.16 g/mol
LogP-1.21
Rot. Bonds

About 2-imino-9-methyl-5H-purin-6-one

2-imino-9-methyl-5H-purin-6-one (PubChem CID 138059574) has the molecular formula C6H7N5O and a molecular weight of 165.16 g/mol. Its IUPAC name is 2-imino-9-methyl-5H-purin-6-one.

Molecular Properties

Compound Name2-imino-9-methyl-5H-purin-6-one
PubChem CID138059574
Molecular FormulaC6H7N5O
Molecular Weight165.16 g/mol
Exact Mass165.07
IUPAC Name2-imino-9-methyl-5H-purin-6-one
SMILES[H]/N=C1\N=C2C(N=CN2C)C(=O)N1
InChIInChI=1S/C6H7N5O/c1-11-2-8-3-4(11)9-6(7)10-5(3)12/h2-3H,1H3,(H2,7,10,12)
InChIKeyAQOKSUJDITVQKW-UHFFFAOYSA-N
XLogP-1.21
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.16
LogP ≤ 5-1.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1,2,5,9-Tetrahydropurin-6-one
CID 134146988
2-amino-9-methyl-5H-purin-6-one
CID 44292508
2-amino-9-ethyl-4,5-dihydro-1H-purin-6-one
CID 10120447
2-amino-8,9-dimethyl-4,5-dihydro-1H-purin-6-one
CID 58099815
2-amino-9-tert-butyl-7-ethanimidoyl-4,5-dihydro-1H-purin-9-ium-6-one
CID 58338706
2-amino-9-methyl-4,5-dihydro-1H-purin-6-one
CID 59831272
2-Amino-1,2,5,9-tetrahydropurin-6-one
CID 69729395
2-amino-7-methyl-4,5-dihydro-1H-purin-6-one
CID 89365199
2-methyl-9-propan-2-yl-4,5-dihydro-1H-purin-6-one
CID 89804924
2-amino-9-propan-2-yl-4,5-dihydro-1H-purin-6-one
CID 89805032
2,8-diamino-9-methyl-4,5-dihydro-1H-purin-6-one
CID 121486324
2-Amino-8-iodo-5,9-dihydropurin-6-one
CID 135747551

Frequently Asked Questions

What is the IUPAC name of 2-imino-9-methyl-5H-purin-6-one?
The IUPAC name of 2-imino-9-methyl-5H-purin-6-one (CID 138059574) is 2-imino-9-methyl-5H-purin-6-one.
What is the SMILES notation for 2-imino-9-methyl-5H-purin-6-one?
The canonical SMILES for 2-imino-9-methyl-5H-purin-6-one is [H]/N=C1\N=C2C(N=CN2C)C(=O)N1.
What is the InChIKey of 2-imino-9-methyl-5H-purin-6-one?
The InChIKey is AQOKSUJDITVQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N5O/c1-11-2-8-3-4(11)9-6(7)10-5(3)12/h2-3H,1H3,(H2,7,10,12).
What are the key properties of 2-imino-9-methyl-5H-purin-6-one?
2-imino-9-methyl-5H-purin-6-one has a molecular weight of 165.16 g/mol, XLogP of -1.21, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-9-methyl-5H-purin-6-one is sourced from PubChem (CID 138059574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).