1,3-bis(2-methylpropyl)-7H-purine-2,6-dione

C13H20N4O2 — CID 3048504

IUPAC1,3-bis(2-methylpropyl)-7H-purine-2,6-dione
SMILESCC(C)Cn1c(=O)c2[nH]cnc2n(CC(C)C)c1=O
InChIInChI=1S/C13H20N4O2/c1-8(2)5-16-11-10(14-7-15-11)12(18)17(13(16)19)6-9(3)4/h7-9H,5-6H2,1-4H3,(H,14,15)
InChIKeyIPUAJXHKDUKOCH-UHFFFAOYSA-N
MW264.33 g/mol
LogP1.20
Rot. Bonds4

About 1,3-bis(2-methylpropyl)-7H-purine-2,6-dione

1,3-bis(2-methylpropyl)-7H-purine-2,6-dione (PubChem CID 3048504) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 1,3-bis(2-methylpropyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-bis(2-methylpropyl)-7H-purine-2,6-dione
PubChem CID3048504
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name1,3-bis(2-methylpropyl)-7H-purine-2,6-dione
SMILESCC(C)Cn1c(=O)c2[nH]cnc2n(CC(C)C)c1=O
InChIInChI=1S/C13H20N4O2/c1-8(2)5-16-11-10(14-7-15-11)12(18)17(13(16)19)6-9(3)4/h7-9H,5-6H2,1-4H3,(H,14,15)
InChIKeyIPUAJXHKDUKOCH-UHFFFAOYSA-N
XLogP1.20
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 2519
Theophylline
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Xanthine
CID 1188
Paraxanthine
CID 4687
1-Methylxanthine
CID 80220
Aminophylline
CID 9433
7-Methylxanthine
CID 68374
Enprofylline
CID 1676
Etofylline
CID 1892
Denbufylline
CID 2984
3-Isobutyl-1-methylxanthine
CID 3758

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-methylpropyl)-7H-purine-2,6-dione?
The IUPAC name of 1,3-bis(2-methylpropyl)-7H-purine-2,6-dione (CID 3048504) is 1,3-bis(2-methylpropyl)-7H-purine-2,6-dione.
What is the SMILES notation for 1,3-bis(2-methylpropyl)-7H-purine-2,6-dione?
The canonical SMILES for 1,3-bis(2-methylpropyl)-7H-purine-2,6-dione is CC(C)Cn1c(=O)c2[nH]cnc2n(CC(C)C)c1=O.
What is the InChIKey of 1,3-bis(2-methylpropyl)-7H-purine-2,6-dione?
The InChIKey is IPUAJXHKDUKOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-8(2)5-16-11-10(14-7-15-11)12(18)17(13(16)19)6-9(3)4/h7-9H,5-6H2,1-4H3,(H,14,15).
What are the key properties of 1,3-bis(2-methylpropyl)-7H-purine-2,6-dione?
1,3-bis(2-methylpropyl)-7H-purine-2,6-dione has a molecular weight of 264.33 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-methylpropyl)-7H-purine-2,6-dione is sourced from PubChem (CID 3048504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).