1,3-dimethyl-8-(methylamino)-7-(3-phenylpropyl)purine-2,6-dione

C17H21N5O2 — CID 783993

IUPAC1,3-dimethyl-8-(methylamino)-7-(3-phenylpropyl)purine-2,6-dione
SMILESCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCc1ccccc1
InChIInChI=1S/C17H21N5O2/c1-18-16-19-14-13(15(23)21(3)17(24)20(14)2)22(16)11-7-10-12-8-5-4-6-9-12/h4-6,8-9H,7,10-11H2,1-3H3,(H,18,19)
InChIKeyFLZPDVHRJDIJOZ-UHFFFAOYSA-N
MW327.39 g/mol
LogP1.11
Rot. Bonds5

About 1,3-dimethyl-8-(methylamino)-7-(3-phenylpropyl)purine-2,6-dione

1,3-dimethyl-8-(methylamino)-7-(3-phenylpropyl)purine-2,6-dione (PubChem CID 783993) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 1,3-dimethyl-8-(methylamino)-7-(3-phenylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-(methylamino)-7-(3-phenylpropyl)purine-2,6-dione
PubChem CID783993
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name1,3-dimethyl-8-(methylamino)-7-(3-phenylpropyl)purine-2,6-dione
SMILESCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCc1ccccc1
InChIInChI=1S/C17H21N5O2/c1-18-16-19-14-13(15(23)21(3)17(24)20(14)2)22(16)11-7-10-12-8-5-4-6-9-12/h4-6,8-9H,7,10-11H2,1-3H3,(H,18,19)
InChIKeyFLZPDVHRJDIJOZ-UHFFFAOYSA-N
XLogP1.11
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Bamifylline
CID 16229
Fenethylline
CID 19527
Fenethylline Hydrochloride
CID 102710
8-Phenyltheophylline
CID 1922
HC-030031
CID 1150897
8-(3-Chlorostyryl)caffeine
CID 5353365
1H-Purine-2,6-dione, 7-(2-(ethyl(2-hydroxyethyl)amino)ethyl)-3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)-, hydrochloride (1:1)
CID 68549
8-Benzyl-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
CID 73001
3,9-Dihydro-8-phenyl-1,3-dipropyl-1H-purine-2,6-dione
CID 128784
7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
CID 978607
3,7-Dihydro-7-(2-(((1S,2R)-2-hydroxy-1-methyl-2-phenylethyl)amino)ethyl)-1,3-dimethyl-1H-purine-2,6-dione
CID 5489638
1,3-Diethyl-8-phenylxanthine
CID 1328

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-(methylamino)-7-(3-phenylpropyl)purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-(methylamino)-7-(3-phenylpropyl)purine-2,6-dione (CID 783993) is 1,3-dimethyl-8-(methylamino)-7-(3-phenylpropyl)purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-(methylamino)-7-(3-phenylpropyl)purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-(methylamino)-7-(3-phenylpropyl)purine-2,6-dione is CNc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCc1ccccc1.
What is the InChIKey of 1,3-dimethyl-8-(methylamino)-7-(3-phenylpropyl)purine-2,6-dione?
The InChIKey is FLZPDVHRJDIJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-18-16-19-14-13(15(23)21(3)17(24)20(14)2)22(16)11-7-10-12-8-5-4-6-9-12/h4-6,8-9H,7,10-11H2,1-3H3,(H,18,19).
What are the key properties of 1,3-dimethyl-8-(methylamino)-7-(3-phenylpropyl)purine-2,6-dione?
1,3-dimethyl-8-(methylamino)-7-(3-phenylpropyl)purine-2,6-dione has a molecular weight of 327.39 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-(methylamino)-7-(3-phenylpropyl)purine-2,6-dione is sourced from PubChem (CID 783993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).