1,3,4-trimethyl-8-(2-methylpropyl)purine-2,6-dione

C12H18N4O2 — CID 151387480

IUPAC1,3,4-trimethyl-8-(2-methylpropyl)purine-2,6-dione
SMILESCC(C)CC1=NC2(C)C(=N1)C(=O)N(C)C(=O)N2C
InChIInChI=1S/C12H18N4O2/c1-7(2)6-8-13-9-10(17)15(4)11(18)16(5)12(9,3)14-8/h7H,6H2,1-5H3
InChIKeyOTSLWFDVWYHZSG-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.13
Rot. Bonds2

About 1,3,4-trimethyl-8-(2-methylpropyl)purine-2,6-dione

1,3,4-trimethyl-8-(2-methylpropyl)purine-2,6-dione (PubChem CID 151387480) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 1,3,4-trimethyl-8-(2-methylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name1,3,4-trimethyl-8-(2-methylpropyl)purine-2,6-dione
PubChem CID151387480
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name1,3,4-trimethyl-8-(2-methylpropyl)purine-2,6-dione
SMILESCC(C)CC1=NC2(C)C(=N1)C(=O)N(C)C(=O)N2C
InChIInChI=1S/C12H18N4O2/c1-7(2)6-8-13-9-10(17)15(4)11(18)16(5)12(9,3)14-8/h7H,6H2,1-5H3
InChIKeyOTSLWFDVWYHZSG-UHFFFAOYSA-N
XLogP1.13
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-3-(2-methylpropyl)-8H-purine-2,6-dione
CID 23586066
Xanthine, 1,3,8,8-tetramethyl-
CID 120343
1.3.4-Trimethylxanthin
CID 89710147
1,3,4,9-Tetramethylpurine-2,6,8-trione
CID 67546830
Propylmethyl-1-methyl-3-propylxanthine
CID 129711854
8-cyclopentyl-1,3-dimethyl-4H-purine-2,6-dione
CID 24870830
1,3,4,8-Tetramethylpurine-2,6-dione
CID 67505348
8-Methoxy-1,4-dimethyl-3-(2-methylpropyl)purine-2,6-dione
CID 67731388
8-Butyl-4-methyl-1,3-dipropylpurine-2,6-dione
CID 67817999
1,3,4,8,8,9-Hexamethylpurine-2,6-dione
CID 153945050
3,4,8-Trimethyl-2,6-dioxopurine-1-carboxylic acid
CID 175276682
5-(C,N-dimethylcarbonimidoyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7336458

Frequently Asked Questions

What is the IUPAC name of 1,3,4-trimethyl-8-(2-methylpropyl)purine-2,6-dione?
The IUPAC name of 1,3,4-trimethyl-8-(2-methylpropyl)purine-2,6-dione (CID 151387480) is 1,3,4-trimethyl-8-(2-methylpropyl)purine-2,6-dione.
What is the SMILES notation for 1,3,4-trimethyl-8-(2-methylpropyl)purine-2,6-dione?
The canonical SMILES for 1,3,4-trimethyl-8-(2-methylpropyl)purine-2,6-dione is CC(C)CC1=NC2(C)C(=N1)C(=O)N(C)C(=O)N2C.
What is the InChIKey of 1,3,4-trimethyl-8-(2-methylpropyl)purine-2,6-dione?
The InChIKey is OTSLWFDVWYHZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-7(2)6-8-13-9-10(17)15(4)11(18)16(5)12(9,3)14-8/h7H,6H2,1-5H3.
What are the key properties of 1,3,4-trimethyl-8-(2-methylpropyl)purine-2,6-dione?
1,3,4-trimethyl-8-(2-methylpropyl)purine-2,6-dione has a molecular weight of 250.30 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-trimethyl-8-(2-methylpropyl)purine-2,6-dione is sourced from PubChem (CID 151387480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).