9-benzyl-1-propyl-3H-purine-2,6-dione

C15H16N4O2 — CID 102076593

IUPAC9-benzyl-1-propyl-3H-purine-2,6-dione
SMILESCCCn1c(=O)[nH]c2c(ncn2Cc2ccccc2)c1=O
InChIInChI=1S/C15H16N4O2/c1-2-8-19-14(20)12-13(17-15(19)21)18(10-16-12)9-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H,17,21)
InChIKeyDMCNWPJNBWEWML-UHFFFAOYSA-N
MW284.32 g/mol
LogP1.34
Rot. Bonds4

About 9-benzyl-1-propyl-3H-purine-2,6-dione

9-benzyl-1-propyl-3H-purine-2,6-dione (PubChem CID 102076593) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 9-benzyl-1-propyl-3H-purine-2,6-dione.

Molecular Properties

Compound Name9-benzyl-1-propyl-3H-purine-2,6-dione
PubChem CID102076593
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name9-benzyl-1-propyl-3H-purine-2,6-dione
SMILESCCCn1c(=O)[nH]c2c(ncn2Cc2ccccc2)c1=O
InChIInChI=1S/C15H16N4O2/c1-2-8-19-14(20)12-13(17-15(19)21)18(10-16-12)9-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H,17,21)
InChIKeyDMCNWPJNBWEWML-UHFFFAOYSA-N
XLogP1.34
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9-butyl-1-(chloromethyl)-3H-purine-2,6-dione
CID 143697275
1-benzyl-5-propylimidazo[4,5-c]quinolin-4-one
CID 10448523
(2,6-dioxo-1-propyl-3H-purin-9-yl)methyl 2,2-dimethylpropanoate
CID 57281914
9-benzyl-3-ethylpurine-2,6-dione
CID 174396588
1-benzyl-5-butylimidazo[4,5-c]quinolin-4-one
CID 3077022
1-benzyl-7-butyl-3H-purine-2,6-dione
CID 101429168
3-benzyl-6-imino-7-methyl-9H-purin-8-one
CID 135460769
5-benzyl-3-butyl-7-phenylpyrrolo[3,2-d]pyrimidin-4-one
CID 95919981
9-benzyl-1,8-dimethyl-3H-purine-2,6-dione
CID 662013
3-benzyl-8-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 915720
3-benzyl-8-(hydroxymethyl)-1-propyl-7H-purine-2,6-dione
CID 11438408
9-bromo-1-phenacyl-3H-purine-2,6-dione
CID 174702964

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-1-propyl-3H-purine-2,6-dione?
The IUPAC name of 9-benzyl-1-propyl-3H-purine-2,6-dione (CID 102076593) is 9-benzyl-1-propyl-3H-purine-2,6-dione.
What is the SMILES notation for 9-benzyl-1-propyl-3H-purine-2,6-dione?
The canonical SMILES for 9-benzyl-1-propyl-3H-purine-2,6-dione is CCCn1c(=O)[nH]c2c(ncn2Cc2ccccc2)c1=O.
What is the InChIKey of 9-benzyl-1-propyl-3H-purine-2,6-dione?
The InChIKey is DMCNWPJNBWEWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2/c1-2-8-19-14(20)12-13(17-15(19)21)18(10-16-12)9-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H,17,21).
What are the key properties of 9-benzyl-1-propyl-3H-purine-2,6-dione?
9-benzyl-1-propyl-3H-purine-2,6-dione has a molecular weight of 284.32 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-1-propyl-3H-purine-2,6-dione is sourced from PubChem (CID 102076593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).