3-ethyl-8-(2-methylbutan-2-yl)-7H-purine-2,6-dione

C12H18N4O2 — CID 112568931

IUPAC3-ethyl-8-(2-methylbutan-2-yl)-7H-purine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2[nH]c(C(C)(C)CC)nc21
InChIInChI=1S/C12H18N4O2/c1-5-12(3,4)10-13-7-8(14-10)16(6-2)11(18)15-9(7)17/h5-6H2,1-4H3,(H,13,14)(H,15,17,18)
InChIKeyFTVTVPQFZQGONG-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.12
Rot. Bonds3

About 3-ethyl-8-(2-methylbutan-2-yl)-7H-purine-2,6-dione

3-ethyl-8-(2-methylbutan-2-yl)-7H-purine-2,6-dione (PubChem CID 112568931) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-ethyl-8-(2-methylbutan-2-yl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-ethyl-8-(2-methylbutan-2-yl)-7H-purine-2,6-dione
PubChem CID112568931
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name3-ethyl-8-(2-methylbutan-2-yl)-7H-purine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2[nH]c(C(C)(C)CC)nc21
InChIInChI=1S/C12H18N4O2/c1-5-12(3,4)10-13-7-8(14-10)16(6-2)11(18)15-9(7)17/h5-6H2,1-4H3,(H,13,14)(H,15,17,18)
InChIKeyFTVTVPQFZQGONG-UHFFFAOYSA-N
XLogP1.12
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethyl-8-(2-hydroxypropan-2-yl)-7H-purine-2,6-dione
CID 112568946
3-ethyl-8-hydrazinyl-7H-purine-2,6-dione
CID 82465284
8-(1-hydroxy-2-methylpropan-2-yl)-3-methyl-7H-purine-2,6-dione
CID 112569040
3-ethyl-8-(2-methoxyethyl)-7H-purine-2,6-dione
CID 112568930
3-ethyl-8-heptyl-7H-purine-2,6-dione
CID 115925569
3-ethyl-8-(1,2-oxazol-3-yl)-7H-purine-2,6-dione
CID 136926833
8-(2-cyclohexylethyl)-3-ethyl-7H-purine-2,6-dione
CID 115925626
3-ethyl-8-(6-methyl-3-pyridinyl)-7H-purine-2,6-dione
CID 115925584
3-ethyl-8-(4-ethylphenyl)-7H-purine-2,6-dione
CID 115600488
3-ethyl-8-(4-methylthiophen-3-yl)-7H-purine-2,6-dione
CID 112568950
3-ethyl-8-[hydroxy(phenyl)methyl]-7H-purine-2,6-dione
CID 115925596
8-(5-chlorofuran-2-yl)-3-ethyl-7H-purine-2,6-dione
CID 106688329

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-8-(2-methylbutan-2-yl)-7H-purine-2,6-dione?
The IUPAC name of 3-ethyl-8-(2-methylbutan-2-yl)-7H-purine-2,6-dione (CID 112568931) is 3-ethyl-8-(2-methylbutan-2-yl)-7H-purine-2,6-dione.
What is the SMILES notation for 3-ethyl-8-(2-methylbutan-2-yl)-7H-purine-2,6-dione?
The canonical SMILES for 3-ethyl-8-(2-methylbutan-2-yl)-7H-purine-2,6-dione is CCn1c(=O)[nH]c(=O)c2[nH]c(C(C)(C)CC)nc21.
What is the InChIKey of 3-ethyl-8-(2-methylbutan-2-yl)-7H-purine-2,6-dione?
The InChIKey is FTVTVPQFZQGONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-5-12(3,4)10-13-7-8(14-10)16(6-2)11(18)15-9(7)17/h5-6H2,1-4H3,(H,13,14)(H,15,17,18).
What are the key properties of 3-ethyl-8-(2-methylbutan-2-yl)-7H-purine-2,6-dione?
3-ethyl-8-(2-methylbutan-2-yl)-7H-purine-2,6-dione has a molecular weight of 250.30 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-8-(2-methylbutan-2-yl)-7H-purine-2,6-dione is sourced from PubChem (CID 112568931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).