1,7-dimethyl-8-(methylamino)-3-(2-methylpropyl)purine-2,6-dione

C12H19N5O2 — CID 82464966

IUPAC1,7-dimethyl-8-(methylamino)-3-(2-methylpropyl)purine-2,6-dione
SMILESCNc1nc2c(c(=O)n(C)c(=O)n2CC(C)C)n1C
InChIInChI=1S/C12H19N5O2/c1-7(2)6-17-9-8(10(18)16(5)12(17)19)15(4)11(13-3)14-9/h7H,6H2,1-5H3,(H,13,14)
InChIKeyMGAAHUSCXBNMFE-UHFFFAOYSA-N
MW265.32 g/mol
LogP0.13
Rot. Bonds3

About 1,7-dimethyl-8-(methylamino)-3-(2-methylpropyl)purine-2,6-dione

1,7-dimethyl-8-(methylamino)-3-(2-methylpropyl)purine-2,6-dione (PubChem CID 82464966) has the molecular formula C12H19N5O2 and a molecular weight of 265.32 g/mol. Its IUPAC name is 1,7-dimethyl-8-(methylamino)-3-(2-methylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name1,7-dimethyl-8-(methylamino)-3-(2-methylpropyl)purine-2,6-dione
PubChem CID82464966
Molecular FormulaC12H19N5O2
Molecular Weight265.32 g/mol
Exact Mass265.15
IUPAC Name1,7-dimethyl-8-(methylamino)-3-(2-methylpropyl)purine-2,6-dione
SMILESCNc1nc2c(c(=O)n(C)c(=O)n2CC(C)C)n1C
InChIInChI=1S/C12H19N5O2/c1-7(2)6-17-9-8(10(18)16(5)12(17)19)15(4)11(13-3)14-9/h7H,6H2,1-5H3,(H,13,14)
InChIKeyMGAAHUSCXBNMFE-UHFFFAOYSA-N
XLogP0.13
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-ethyl-1-methyl-8-(methylamino)-3-propylpurine-2,6-dione
CID 82464656
1-methyl-3,7-bis(2-methylpropyl)purine-2,6-dione
CID 13277161
3-butyl-7-ethyl-1-methyl-8-(methylamino)purine-2,6-dione
CID 82464795
7-ethyl-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 719396
1,3-dimethyl-7-(2-methylpropyl)-8-(propylamino)purine-2,6-dione
CID 16802673
8-(3-aminopropylamino)-1,3-dimethyl-7-(2-methylpropyl)purine-2,6-dione
CID 82463911
7-benzyl-1-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 3041753
1-(2-aminoethyl)-7-methyl-3-(2-methylpropyl)-8-propan-2-ylpurine-2,6-dione
CID 82466417
1-methyl-3-(2-methylpropyl)-8H-purine-2,6-dione
CID 23586066
8-bromo-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
CID 13224548
1-(3-aminopropyl)-7,8-dimethyl-3-(2-methylpropyl)purine-2,6-dione
CID 82466407
1,3,7-triethyl-8-(methylamino)purine-2,6-dione
CID 82464428

Frequently Asked Questions

What is the IUPAC name of 1,7-dimethyl-8-(methylamino)-3-(2-methylpropyl)purine-2,6-dione?
The IUPAC name of 1,7-dimethyl-8-(methylamino)-3-(2-methylpropyl)purine-2,6-dione (CID 82464966) is 1,7-dimethyl-8-(methylamino)-3-(2-methylpropyl)purine-2,6-dione.
What is the SMILES notation for 1,7-dimethyl-8-(methylamino)-3-(2-methylpropyl)purine-2,6-dione?
The canonical SMILES for 1,7-dimethyl-8-(methylamino)-3-(2-methylpropyl)purine-2,6-dione is CNc1nc2c(c(=O)n(C)c(=O)n2CC(C)C)n1C.
What is the InChIKey of 1,7-dimethyl-8-(methylamino)-3-(2-methylpropyl)purine-2,6-dione?
The InChIKey is MGAAHUSCXBNMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2/c1-7(2)6-17-9-8(10(18)16(5)12(17)19)15(4)11(13-3)14-9/h7H,6H2,1-5H3,(H,13,14).
What are the key properties of 1,7-dimethyl-8-(methylamino)-3-(2-methylpropyl)purine-2,6-dione?
1,7-dimethyl-8-(methylamino)-3-(2-methylpropyl)purine-2,6-dione has a molecular weight of 265.32 g/mol, XLogP of 0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dimethyl-8-(methylamino)-3-(2-methylpropyl)purine-2,6-dione is sourced from PubChem (CID 82464966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).