3-ethyl-8-(6-methyl-3-pyridinyl)-7H-purine-2,6-dione

C13H13N5O2 — CID 115925584

IUPAC3-ethyl-8-(6-methyl-3-pyridinyl)-7H-purine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2[nH]c(-c3ccc(C)nc3)nc21
InChIInChI=1S/C13H13N5O2/c1-3-18-11-9(12(19)17-13(18)20)15-10(16-11)8-5-4-7(2)14-6-8/h4-6H,3H2,1-2H3,(H,15,16)(H,17,19,20)
InChIKeyWRTUKTSJEBNUHA-UHFFFAOYSA-N
MW271.28 g/mol
LogP0.80
Rot. Bonds2

About 3-ethyl-8-(6-methyl-3-pyridinyl)-7H-purine-2,6-dione

3-ethyl-8-(6-methyl-3-pyridinyl)-7H-purine-2,6-dione (PubChem CID 115925584) has the molecular formula C13H13N5O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is 3-ethyl-8-(6-methyl-3-pyridinyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-ethyl-8-(6-methyl-3-pyridinyl)-7H-purine-2,6-dione
PubChem CID115925584
Molecular FormulaC13H13N5O2
Molecular Weight271.28 g/mol
Exact Mass271.11
IUPAC Name3-ethyl-8-(6-methyl-3-pyridinyl)-7H-purine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2[nH]c(-c3ccc(C)nc3)nc21
InChIInChI=1S/C13H13N5O2/c1-3-18-11-9(12(19)17-13(18)20)15-10(16-11)8-5-4-7(2)14-6-8/h4-6H,3H2,1-2H3,(H,15,16)(H,17,19,20)
InChIKeyWRTUKTSJEBNUHA-UHFFFAOYSA-N
XLogP0.80
TPSA96.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-ethyl-8-(6-methyl-3-pyridinyl)-7H-purine-2,6-dione with MolForge

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Related Compounds

8-(6-chloro-3-pyridinyl)-3-ethyl-7H-purine-2,6-dione
CID 147125697
3-ethyl-8-(4-ethylphenyl)-7H-purine-2,6-dione
CID 115600488
8-(3-bromo-4-methylphenyl)-3-ethyl-7H-purine-2,6-dione
CID 115877858
8-(3-bromophenyl)-3-ethyl-7H-purine-2,6-dione
CID 115600497
6-(3-ethyl-2,6-dioxo-7H-purin-8-yl)pyridine-3-carbonitrile
CID 115925575
3-ethyl-8-(4-methylthiophen-3-yl)-7H-purine-2,6-dione
CID 112568950
3-ethyl-8-(1,2-oxazol-3-yl)-7H-purine-2,6-dione
CID 136926833
8-(4-chlorophenyl)-3-propyl-7H-purine-2,6-dione
CID 91980635
8-(5-chlorofuran-2-yl)-3-ethyl-7H-purine-2,6-dione
CID 106688329
8-(2,5-dichlorophenyl)-3-ethyl-7H-purine-2,6-dione
CID 115925610
8-(6-chloro-3-pyridinyl)-1,3-diethyl-7H-purine-2,6-dione
CID 87251417
8-(3-methyl-2-pyridinyl)-3-propyl-7H-purine-2,6-dione
CID 115925509

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-8-(6-methyl-3-pyridinyl)-7H-purine-2,6-dione?
The IUPAC name of 3-ethyl-8-(6-methyl-3-pyridinyl)-7H-purine-2,6-dione (CID 115925584) is 3-ethyl-8-(6-methyl-3-pyridinyl)-7H-purine-2,6-dione.
What is the SMILES notation for 3-ethyl-8-(6-methyl-3-pyridinyl)-7H-purine-2,6-dione?
The canonical SMILES for 3-ethyl-8-(6-methyl-3-pyridinyl)-7H-purine-2,6-dione is CCn1c(=O)[nH]c(=O)c2[nH]c(-c3ccc(C)nc3)nc21.
What is the InChIKey of 3-ethyl-8-(6-methyl-3-pyridinyl)-7H-purine-2,6-dione?
The InChIKey is WRTUKTSJEBNUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2/c1-3-18-11-9(12(19)17-13(18)20)15-10(16-11)8-5-4-7(2)14-6-8/h4-6H,3H2,1-2H3,(H,15,16)(H,17,19,20).
What are the key properties of 3-ethyl-8-(6-methyl-3-pyridinyl)-7H-purine-2,6-dione?
3-ethyl-8-(6-methyl-3-pyridinyl)-7H-purine-2,6-dione has a molecular weight of 271.28 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-8-(6-methyl-3-pyridinyl)-7H-purine-2,6-dione is sourced from PubChem (CID 115925584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).