8-butyl-7-ethyl-3-methyl-4,5-dihydropurine-2,6-dione

C12H20N4O2 — CID 75609018

IUPAC8-butyl-7-ethyl-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCCCCC1=NC2C(C(=O)NC(=O)N2C)N1CC
InChIInChI=1S/C12H20N4O2/c1-4-6-7-8-13-10-9(16(8)5-2)11(17)14-12(18)15(10)3/h9-10H,4-7H2,1-3H3,(H,14,17,18)
InChIKeyMHVWAGQOLLHWHC-UHFFFAOYSA-N
MW252.32 g/mol
LogP0.79
Rot. Bonds4

About 8-butyl-7-ethyl-3-methyl-4,5-dihydropurine-2,6-dione

8-butyl-7-ethyl-3-methyl-4,5-dihydropurine-2,6-dione (PubChem CID 75609018) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 8-butyl-7-ethyl-3-methyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-butyl-7-ethyl-3-methyl-4,5-dihydropurine-2,6-dione
PubChem CID75609018
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name8-butyl-7-ethyl-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCCCCC1=NC2C(C(=O)NC(=O)N2C)N1CC
InChIInChI=1S/C12H20N4O2/c1-4-6-7-8-13-10-9(16(8)5-2)11(17)14-12(18)15(10)3/h9-10H,4-7H2,1-3H3,(H,14,17,18)
InChIKeyMHVWAGQOLLHWHC-UHFFFAOYSA-N
XLogP0.79
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-amino-7-ethyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 78302943
7-butyl-8-(dimethylamino)-3-methyl-4,5-dihydropurine-2,6-dione
CID 78303122
3-(3,7-dibutyl-2,6-dioxo-4,5-dihydropurin-8-yl)propanoic acid
CID 74570315
8-(dimethylamino)-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78303009
8-ethylsulfanyl-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78302970
3-methyl-7-pentyl-8-propylsulfanyl-4,5-dihydropurine-2,6-dione
CID 78302971
8-butylsulfanyl-7-decyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 78303715
8-butylsulfanyl-7-hexadecyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 78334732
8-(4-ethylpiperazin-1-yl)-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78379500
8-(3-hydroxypropylsulfanyl)-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78304619
3-methyl-7-nonyl-8-(2-oxopropylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 78303578
3-methyl-7-pentyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione
CID 78302977

Frequently Asked Questions

What is the IUPAC name of 8-butyl-7-ethyl-3-methyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-butyl-7-ethyl-3-methyl-4,5-dihydropurine-2,6-dione (CID 75609018) is 8-butyl-7-ethyl-3-methyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-butyl-7-ethyl-3-methyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-butyl-7-ethyl-3-methyl-4,5-dihydropurine-2,6-dione is CCCCC1=NC2C(C(=O)NC(=O)N2C)N1CC.
What is the InChIKey of 8-butyl-7-ethyl-3-methyl-4,5-dihydropurine-2,6-dione?
The InChIKey is MHVWAGQOLLHWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-4-6-7-8-13-10-9(16(8)5-2)11(17)14-12(18)15(10)3/h9-10H,4-7H2,1-3H3,(H,14,17,18).
What are the key properties of 8-butyl-7-ethyl-3-methyl-4,5-dihydropurine-2,6-dione?
8-butyl-7-ethyl-3-methyl-4,5-dihydropurine-2,6-dione has a molecular weight of 252.32 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butyl-7-ethyl-3-methyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 75609018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).