1,2-diamino-9-methylpurin-6-one

C6H8N6O — CID 119097345

IUPAC1,2-diamino-9-methylpurin-6-one
SMILESCn1cnc2c(=O)n(N)c(N)nc21
InChIInChI=1S/C6H8N6O/c1-11-2-9-3-4(11)10-6(7)12(8)5(3)13/h2H,8H2,1H3,(H2,7,10)
InChIKeyQCRHWCVJDDGIEB-UHFFFAOYSA-N
MW180.17 g/mol
LogP-1.57
Rot. Bonds

About 1,2-diamino-9-methylpurin-6-one

1,2-diamino-9-methylpurin-6-one (PubChem CID 119097345) has the molecular formula C6H8N6O and a molecular weight of 180.17 g/mol. Its IUPAC name is 1,2-diamino-9-methylpurin-6-one.

Molecular Properties

Compound Name1,2-diamino-9-methylpurin-6-one
PubChem CID119097345
Molecular FormulaC6H8N6O
Molecular Weight180.17 g/mol
Exact Mass180.08
IUPAC Name1,2-diamino-9-methylpurin-6-one
SMILESCn1cnc2c(=O)n(N)c(N)nc21
InChIInChI=1S/C6H8N6O/c1-11-2-9-3-4(11)10-6(7)12(8)5(3)13/h2H,8H2,1H3,(H2,7,10)
InChIKeyQCRHWCVJDDGIEB-UHFFFAOYSA-N
XLogP-1.57
TPSA104.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.17
LogP ≤ 5-1.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1,2,9-trimethylpurin-6-one
CID 59886903
2-chloro-1,9-dimethylpurin-6-one
CID 127263212
1-iodo-2,9-dimethylpurin-6-one
CID 142107927
5-amino-3-methylimidazo[4,5-d][1,3]oxazin-7-one
CID 139493621
1,9-dimethyl-2-(4-methylphenyl)purin-6-one
CID 102235387
1,2-diamino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]purin-6-one
CID 130402904
ethane;2-fluoro-9-methylpurin-6-amine
CID 169190539
cyclopropane;9-methylpurine-2,6-diamine
CID 142265839
2-N,2-N,9-trimethylpurine-2,6-diamine
CID 66791926
5,7-dichloro-3-methylimidazo[4,5-b]pyridine
CID 59696154
2-amino-9-methyl-1H-purin-6-one;2-amino-1-methylpyrimidin-4-one;ethane
CID 142113883
7-chloro-3,5-dimethylimidazo[4,5-b]pyridine
CID 83680448

Frequently Asked Questions

What is the IUPAC name of 1,2-diamino-9-methylpurin-6-one?
The IUPAC name of 1,2-diamino-9-methylpurin-6-one (CID 119097345) is 1,2-diamino-9-methylpurin-6-one.
What is the SMILES notation for 1,2-diamino-9-methylpurin-6-one?
The canonical SMILES for 1,2-diamino-9-methylpurin-6-one is Cn1cnc2c(=O)n(N)c(N)nc21.
What is the InChIKey of 1,2-diamino-9-methylpurin-6-one?
The InChIKey is QCRHWCVJDDGIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N6O/c1-11-2-9-3-4(11)10-6(7)12(8)5(3)13/h2H,8H2,1H3,(H2,7,10).
What are the key properties of 1,2-diamino-9-methylpurin-6-one?
1,2-diamino-9-methylpurin-6-one has a molecular weight of 180.17 g/mol, XLogP of -1.57, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diamino-9-methylpurin-6-one is sourced from PubChem (CID 119097345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).