7-benzyl-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione

C18H22N6O2 — CID 978607

IUPAC7-benzyl-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCNCC3)n2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C18H22N6O2/c1-21-15-14(16(25)22(2)18(21)26)24(12-13-6-4-3-5-7-13)17(20-15)23-10-8-19-9-11-23/h3-7,19H,8-12H2,1-2H3
InChIKeyQFSMMXJBEBXTJP-UHFFFAOYSA-N
MW354.41 g/mol
LogP-0.11
Rot. Bonds3

About 7-benzyl-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione

7-benzyl-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione (PubChem CID 978607) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 7-benzyl-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
PubChem CID978607
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name7-benzyl-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCNCC3)n2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C18H22N6O2/c1-21-15-14(16(25)22(2)18(21)26)24(12-13-6-4-3-5-7-13)17(20-15)23-10-8-19-9-11-23/h3-7,19H,8-12H2,1-2H3
InChIKeyQFSMMXJBEBXTJP-UHFFFAOYSA-N
XLogP-0.11
TPSA77.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Bamifylline
CID 16229
Fenethylline
CID 19527
Fenethylline Hydrochloride
CID 102710
8-Phenyltheophylline
CID 1922
HC-030031
CID 1150897
Etc-159
CID 86280523
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
1,3-Diethyl-8-phenylxanthine
CID 1328
Flufylline
CID 71255
(E)-8-(3-(Trifluoromethyl)styryl)-1,3-diethyl-7-methylxanthine (6f)
CID 6448933

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione?
The IUPAC name of 7-benzyl-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione (CID 978607) is 7-benzyl-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione is Cn1c(=O)c2c(nc(N3CCNCC3)n2Cc2ccccc2)n(C)c1=O.
What is the InChIKey of 7-benzyl-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione?
The InChIKey is QFSMMXJBEBXTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-21-15-14(16(25)22(2)18(21)26)24(12-13-6-4-3-5-7-13)17(20-15)23-10-8-19-9-11-23/h3-7,19H,8-12H2,1-2H3.
What are the key properties of 7-benzyl-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione?
7-benzyl-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione has a molecular weight of 354.41 g/mol, XLogP of -0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione is sourced from PubChem (CID 978607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).