1,3-dimethyl-7-(2-phenylbutanoyl)purine-2,6-dione

C17H18N4O3 — CID 131844359

IUPAC1,3-dimethyl-7-(2-phenylbutanoyl)purine-2,6-dione
SMILESCCC(C(=O)n1cnc2c1c(=O)n(C)c(=O)n2C)c1ccccc1
InChIInChI=1S/C17H18N4O3/c1-4-12(11-8-6-5-7-9-11)15(22)21-10-18-14-13(21)16(23)20(3)17(24)19(14)2/h5-10,12H,4H2,1-3H3
InChIKeyDLZUBFGLRBPONI-UHFFFAOYSA-N
MW326.36 g/mol
LogP1.27
Rot. Bonds3

About 1,3-dimethyl-7-(2-phenylbutanoyl)purine-2,6-dione

1,3-dimethyl-7-(2-phenylbutanoyl)purine-2,6-dione (PubChem CID 131844359) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 1,3-dimethyl-7-(2-phenylbutanoyl)purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-(2-phenylbutanoyl)purine-2,6-dione
PubChem CID131844359
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name1,3-dimethyl-7-(2-phenylbutanoyl)purine-2,6-dione
SMILESCCC(C(=O)n1cnc2c1c(=O)n(C)c(=O)n2C)c1ccccc1
InChIInChI=1S/C17H18N4O3/c1-4-12(11-8-6-5-7-9-11)15(22)21-10-18-14-13(21)16(23)20(3)17(24)19(14)2/h5-10,12H,4H2,1-3H3
InChIKeyDLZUBFGLRBPONI-UHFFFAOYSA-N
XLogP1.27
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-phenylacetate
CID 40661292
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 3-hydroxy-2-phenylpropanoate
CID 110180937
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(1R)-1-phenylethyl]propanamide
CID 7425559
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylbutyl)butanamide
CID 51190399
1,3-dimethyl-7-octanoylpurine-2,6-dione
CID 21485955
1,3-dimethyl-2,6-dioxo-N-(pyridin-2-ylmethyl)purine-7-carboxamide
CID 134517917
(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-ethoxyphenyl)-2-phenylacetamide
CID 40792378
N-(1,3-dimethyl-2,4-dioxo-6-propylpyrido[2,3-d]pyrimidin-5-yl)-2-phenylbutanamide
CID 16841101
2-benzhydrylsulfinyl-N-hydroxyacetamide;1,3,7-trimethylpurine-2,6-dione
CID 87666361
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-(2-hydroxy-2-phenylethyl)azanium chloride
CID 110174112
[(2R)-1-(benzhydrylamino)-1-oxopropan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 25390284
(2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid
CID 118471919

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-(2-phenylbutanoyl)purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-(2-phenylbutanoyl)purine-2,6-dione (CID 131844359) is 1,3-dimethyl-7-(2-phenylbutanoyl)purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-(2-phenylbutanoyl)purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-(2-phenylbutanoyl)purine-2,6-dione is CCC(C(=O)n1cnc2c1c(=O)n(C)c(=O)n2C)c1ccccc1.
What is the InChIKey of 1,3-dimethyl-7-(2-phenylbutanoyl)purine-2,6-dione?
The InChIKey is DLZUBFGLRBPONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-4-12(11-8-6-5-7-9-11)15(22)21-10-18-14-13(21)16(23)20(3)17(24)19(14)2/h5-10,12H,4H2,1-3H3.
What are the key properties of 1,3-dimethyl-7-(2-phenylbutanoyl)purine-2,6-dione?
1,3-dimethyl-7-(2-phenylbutanoyl)purine-2,6-dione has a molecular weight of 326.36 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-(2-phenylbutanoyl)purine-2,6-dione is sourced from PubChem (CID 131844359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).