8-(5-acetyl-2-pyridinyl)-1,3-dimethyl-7H-purine-2,6-dione

C14H13N5O3 — CID 167483244

IUPAC8-(5-acetyl-2-pyridinyl)-1,3-dimethyl-7H-purine-2,6-dione
SMILESCC(=O)c1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)nc1
InChIInChI=1S/C14H13N5O3/c1-7(20)8-4-5-9(15-6-8)11-16-10-12(17-11)18(2)14(22)19(3)13(10)21/h4-6H,1-3H3,(H,16,17)
InChIKeyKLNSAHYPIKKNHW-UHFFFAOYSA-N
MW299.29 g/mol
LogP0.22
Rot. Bonds2

About 8-(5-acetyl-2-pyridinyl)-1,3-dimethyl-7H-purine-2,6-dione

8-(5-acetyl-2-pyridinyl)-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 167483244) has the molecular formula C14H13N5O3 and a molecular weight of 299.29 g/mol. Its IUPAC name is 8-(5-acetyl-2-pyridinyl)-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(5-acetyl-2-pyridinyl)-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID167483244
Molecular FormulaC14H13N5O3
Molecular Weight299.29 g/mol
Exact Mass299.10
IUPAC Name8-(5-acetyl-2-pyridinyl)-1,3-dimethyl-7H-purine-2,6-dione
SMILESCC(=O)c1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)nc1
InChIInChI=1S/C14H13N5O3/c1-7(20)8-4-5-9(15-6-8)11-16-10-12(17-11)18(2)14(22)19(3)13(10)21/h4-6H,1-3H3,(H,16,17)
InChIKeyKLNSAHYPIKKNHW-UHFFFAOYSA-N
XLogP0.22
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N'-methylbenzenecarboximidamide;hydrate;hydrochloride
CID 14257884
8-[1-(4-hydroxyphenyl)triazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione
CID 67959576
8-[1-(2-hydroxyphenyl)triazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione
CID 67959547
8-(5-bromo-2-hydroxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione
CID 136863765
8-(4-hydroxy-3,5-dimethoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione
CID 139621134
2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]-N-(2-phenylethyl)acetamide
CID 1259059
8-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione
CID 165004518
1,3-dimethyl-8-[4-[(methyldiazenyl)methyl]phenyl]-7H-purine-2,6-dione
CID 21285790
1,3-dimethyl-8-(4-methyl-3-nitrosophenyl)-7H-purine-2,6-dione
CID 167483210
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetohydrazide;hydrochloride
CID 3076157
8-[1-(3-fluorophenyl)triazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione
CID 67977536
8-(1-benzylpyrazol-4-yl)-1,3-dimethyl-7H-purine-2,6-dione
CID 11493754

Frequently Asked Questions

What is the IUPAC name of 8-(5-acetyl-2-pyridinyl)-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-(5-acetyl-2-pyridinyl)-1,3-dimethyl-7H-purine-2,6-dione (CID 167483244) is 8-(5-acetyl-2-pyridinyl)-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(5-acetyl-2-pyridinyl)-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(5-acetyl-2-pyridinyl)-1,3-dimethyl-7H-purine-2,6-dione is CC(=O)c1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)nc1.
What is the InChIKey of 8-(5-acetyl-2-pyridinyl)-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is KLNSAHYPIKKNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O3/c1-7(20)8-4-5-9(15-6-8)11-16-10-12(17-11)18(2)14(22)19(3)13(10)21/h4-6H,1-3H3,(H,16,17).
What are the key properties of 8-(5-acetyl-2-pyridinyl)-1,3-dimethyl-7H-purine-2,6-dione?
8-(5-acetyl-2-pyridinyl)-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 299.29 g/mol, XLogP of 0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-acetyl-2-pyridinyl)-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 167483244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).