8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-propylpurine-2,6-dione

C19H25N5O2 — CID 651947

IUPAC8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-propylpurine-2,6-dione
SMILESCCCn1c(CN(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H25N5O2/c1-5-11-24-15(13-21(2)12-14-9-7-6-8-10-14)20-17-16(24)18(25)23(4)19(26)22(17)3/h6-10H,5,11-13H2,1-4H3
InChIKeyYXUWZBOASXLGTC-UHFFFAOYSA-N
MW355.44 g/mol
LogP1.48
Rot. Bonds6

About 8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-propylpurine-2,6-dione

8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-propylpurine-2,6-dione (PubChem CID 651947) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-propylpurine-2,6-dione.

Molecular Properties

Compound Name8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-propylpurine-2,6-dione
PubChem CID651947
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Name8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-propylpurine-2,6-dione
SMILESCCCn1c(CN(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H25N5O2/c1-5-11-24-15(13-21(2)12-14-9-7-6-8-10-14)20-17-16(24)18(25)23(4)19(26)22(17)3/h6-10H,5,11-13H2,1-4H3
InChIKeyYXUWZBOASXLGTC-UHFFFAOYSA-N
XLogP1.48
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.48
H-Bond Donors ≤ 50
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
1,3-Diethyl-8-phenylxanthine
CID 1328
BW A1433
CID 6439089

Frequently Asked Questions

What is the IUPAC name of 8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-propylpurine-2,6-dione?
The IUPAC name of 8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-propylpurine-2,6-dione (CID 651947) is 8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-propylpurine-2,6-dione.
What is the SMILES notation for 8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-propylpurine-2,6-dione?
The canonical SMILES for 8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-propylpurine-2,6-dione is CCCn1c(CN(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-propylpurine-2,6-dione?
The InChIKey is YXUWZBOASXLGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2/c1-5-11-24-15(13-21(2)12-14-9-7-6-8-10-14)20-17-16(24)18(25)23(4)19(26)22(17)3/h6-10H,5,11-13H2,1-4H3.
What are the key properties of 8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-propylpurine-2,6-dione?
8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-propylpurine-2,6-dione has a molecular weight of 355.44 g/mol, XLogP of 1.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-propylpurine-2,6-dione is sourced from PubChem (CID 651947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).