1,2,9-trimethylpurin-6-one

C8H10N4O — CID 59886903

IUPAC1,2,9-trimethylpurin-6-one
SMILESCc1nc2c(ncn2C)c(=O)n1C
InChIInChI=1S/C8H10N4O/c1-5-10-7-6(8(13)12(5)3)9-4-11(7)2/h4H,1-3H3
InChIKeyJAHCXKHESDTURJ-UHFFFAOYSA-N
MW178.19 g/mol
LogP-0.02
Rot. Bonds

About 1,2,9-trimethylpurin-6-one

1,2,9-trimethylpurin-6-one (PubChem CID 59886903) has the molecular formula C8H10N4O and a molecular weight of 178.19 g/mol. Its IUPAC name is 1,2,9-trimethylpurin-6-one.

Molecular Properties

Compound Name1,2,9-trimethylpurin-6-one
PubChem CID59886903
Molecular FormulaC8H10N4O
Molecular Weight178.19 g/mol
Exact Mass178.09
IUPAC Name1,2,9-trimethylpurin-6-one
SMILESCc1nc2c(ncn2C)c(=O)n1C
InChIInChI=1S/C8H10N4O/c1-5-10-7-6(8(13)12(5)3)9-4-11(7)2/h4H,1-3H3
InChIKeyJAHCXKHESDTURJ-UHFFFAOYSA-N
XLogP-0.02
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-iodo-2,9-dimethylpurin-6-one
CID 142107927
2-chloro-1,9-dimethylpurin-6-one
CID 127263212
1,9-dimethyl-2-(4-methylphenyl)purin-6-one
CID 102235387
1,2-diamino-9-methylpurin-6-one
CID 119097345
9-methyl-1-[4-(trifluoromethyl)phenyl]purin-6-one
CID 69439011
5-amino-3-methylimidazo[4,5-d][1,3]oxazin-7-one
CID 139493621
7-chloro-3,5-dimethylimidazo[4,5-b]pyridine
CID 83680448
1-(4-chlorophenyl)-9-methyl-2-(3-methylbutyl)purin-6-one
CID 69080388
2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1-(5-chloropyrazin-2-yl)-9-methylpurin-6-one
CID 89141503
1-methylaziridine-2,3-dione;hydrochloride
CID 172854973
5,7-dichloro-3-methylimidazo[4,5-b]pyridine
CID 59696154
2-(2,6-dimethylphenoxy)-1-(4-fluorophenyl)-9-methylpurin-6-one
CID 24958636

Frequently Asked Questions

What is the IUPAC name of 1,2,9-trimethylpurin-6-one?
The IUPAC name of 1,2,9-trimethylpurin-6-one (CID 59886903) is 1,2,9-trimethylpurin-6-one.
What is the SMILES notation for 1,2,9-trimethylpurin-6-one?
The canonical SMILES for 1,2,9-trimethylpurin-6-one is Cc1nc2c(ncn2C)c(=O)n1C.
What is the InChIKey of 1,2,9-trimethylpurin-6-one?
The InChIKey is JAHCXKHESDTURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O/c1-5-10-7-6(8(13)12(5)3)9-4-11(7)2/h4H,1-3H3.
What are the key properties of 1,2,9-trimethylpurin-6-one?
1,2,9-trimethylpurin-6-one has a molecular weight of 178.19 g/mol, XLogP of -0.02, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,9-trimethylpurin-6-one is sourced from PubChem (CID 59886903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).