4-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrrole-1,3-dione

C12H16N4O2 — CID 17399146

IUPAC4-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrrole-1,3-dione
SMILESCC(C)Cn1c(=O)[nH]c(=O)c2c1nc1n2CCC1
InChIInChI=1S/C12H16N4O2/c1-7(2)6-16-10-9(11(17)14-12(16)18)15-5-3-4-8(15)13-10/h7H,3-6H2,1-2H3,(H,14,17,18)
InChIKeyWOZVBMNGSXOWPG-UHFFFAOYSA-N
MW248.29 g/mol
LogP0.49
Rot. Bonds2

About 4-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrrole-1,3-dione

4-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrrole-1,3-dione (PubChem CID 17399146) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 4-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrrole-1,3-dione.

Molecular Properties

Compound Name4-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrrole-1,3-dione
PubChem CID17399146
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name4-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrrole-1,3-dione
SMILESCC(C)Cn1c(=O)[nH]c(=O)c2c1nc1n2CCC1
InChIInChI=1S/C12H16N4O2/c1-7(2)6-16-10-9(11(17)14-12(16)18)15-5-3-4-8(15)13-10/h7H,3-6H2,1-2H3,(H,14,17,18)
InChIKeyWOZVBMNGSXOWPG-UHFFFAOYSA-N
XLogP0.49
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Denbufylline
CID 2984
3-Isobutyl-1-methylxanthine
CID 3758
Pentifylline
CID 70569
Dpcpx
CID 1329
Isbufylline
CID 65681
Etamiphyllin
CID 28329
Cipamfylline
CID 71356
3,7-Dihydro-1,3,7,8-tetramethyl-1H-purine-2,6-dione
CID 64115
8-Cyclohexylcaffeine
CID 225229
7-(2-(Dimethylamino)ethyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
CID 10612
1H-Purine-2,6-dione, 3,7-dihydro-1,3-bis(2-methylpropyl)-
CID 3048504
8-Isopropyltheophylline
CID 76103

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrrole-1,3-dione?
The IUPAC name of 4-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrrole-1,3-dione (CID 17399146) is 4-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrrole-1,3-dione.
What is the SMILES notation for 4-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrrole-1,3-dione?
The canonical SMILES for 4-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrrole-1,3-dione is CC(C)Cn1c(=O)[nH]c(=O)c2c1nc1n2CCC1.
What is the InChIKey of 4-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrrole-1,3-dione?
The InChIKey is WOZVBMNGSXOWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-7(2)6-16-10-9(11(17)14-12(16)18)15-5-3-4-8(15)13-10/h7H,3-6H2,1-2H3,(H,14,17,18).
What are the key properties of 4-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrrole-1,3-dione?
4-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrrole-1,3-dione has a molecular weight of 248.29 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrrole-1,3-dione is sourced from PubChem (CID 17399146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).