1-benzyl-7-butyl-3H-purine-2,6-dione

C16H18N4O2 — CID 101429168

IUPAC1-benzyl-7-butyl-3H-purine-2,6-dione
SMILESCCCCn1cnc2[nH]c(=O)n(Cc3ccccc3)c(=O)c21
InChIInChI=1S/C16H18N4O2/c1-2-3-9-19-11-17-14-13(19)15(21)20(16(22)18-14)10-12-7-5-4-6-8-12/h4-8,11H,2-3,9-10H2,1H3,(H,18,22)
InChIKeySZHLZMOCDHXVPY-UHFFFAOYSA-N
MW298.35 g/mol
LogP1.73
Rot. Bonds5

About 1-benzyl-7-butyl-3H-purine-2,6-dione

1-benzyl-7-butyl-3H-purine-2,6-dione (PubChem CID 101429168) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 1-benzyl-7-butyl-3H-purine-2,6-dione.

Molecular Properties

Compound Name1-benzyl-7-butyl-3H-purine-2,6-dione
PubChem CID101429168
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name1-benzyl-7-butyl-3H-purine-2,6-dione
SMILESCCCCn1cnc2[nH]c(=O)n(Cc3ccccc3)c(=O)c21
InChIInChI=1S/C16H18N4O2/c1-2-3-9-19-11-17-14-13(19)15(21)20(16(22)18-14)10-12-7-5-4-6-8-12/h4-8,11H,2-3,9-10H2,1H3,(H,18,22)
InChIKeySZHLZMOCDHXVPY-UHFFFAOYSA-N
XLogP1.73
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-benzyl-7-butyl-2,6-dioxopurin-1-yl)-N-[(2S)-pentan-2-yl]acetamide
CID 7420773
1-butyl-7-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3H-purine-2,6-dione
CID 70421254
3-benzyl-7-butyl-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)purine-2,6-dione
CID 17434795
3-benzyl-7-butyl-1-[(3-fluoro-4-methoxyphenyl)methyl]purine-2,6-dione
CID 17410118
9-benzyl-1-propyl-3H-purine-2,6-dione
CID 102076593
1-benzyl-5-butylimidazo[4,5-c]quinolin-4-one
CID 3077022
5-benzyl-3-butyl-7-phenylpyrrolo[3,2-d]pyrimidin-4-one
CID 95919981
7-benzyl-8-methyl-1-(2-phenylethyl)-3H-purine-2,6-dione
CID 91806342
3,7-dibutyl-1-[(3-nitrophenyl)methyl]purine-2,6-dione
CID 26056219
2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-(4-phenylbutan-2-yl)acetamide
CID 42971291
9-butyl-1-(chloromethyl)-3H-purine-2,6-dione
CID 143697275
3-benzyl-7-ethyl-1-[(1-propyltetrazol-5-yl)methyl]purine-2,6-dione
CID 17402993

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7-butyl-3H-purine-2,6-dione?
The IUPAC name of 1-benzyl-7-butyl-3H-purine-2,6-dione (CID 101429168) is 1-benzyl-7-butyl-3H-purine-2,6-dione.
What is the SMILES notation for 1-benzyl-7-butyl-3H-purine-2,6-dione?
The canonical SMILES for 1-benzyl-7-butyl-3H-purine-2,6-dione is CCCCn1cnc2[nH]c(=O)n(Cc3ccccc3)c(=O)c21.
What is the InChIKey of 1-benzyl-7-butyl-3H-purine-2,6-dione?
The InChIKey is SZHLZMOCDHXVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-2-3-9-19-11-17-14-13(19)15(21)20(16(22)18-14)10-12-7-5-4-6-8-12/h4-8,11H,2-3,9-10H2,1H3,(H,18,22).
What are the key properties of 1-benzyl-7-butyl-3H-purine-2,6-dione?
1-benzyl-7-butyl-3H-purine-2,6-dione has a molecular weight of 298.35 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7-butyl-3H-purine-2,6-dione is sourced from PubChem (CID 101429168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).