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

C21H29N5O2 — CID 662859

IUPAC8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-pentylpurine-2,6-dione
SMILESCCCCCn1c(CN(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H29N5O2/c1-5-6-10-13-26-17(15-23(2)14-16-11-8-7-9-12-16)22-19-18(26)20(27)25(4)21(28)24(19)3/h7-9,11-12H,5-6,10,13-15H2,1-4H3
InChIKeyYNXOANJOXGHSBS-UHFFFAOYSA-N
MW383.50 g/mol
LogP2.26
Rot. Bonds8

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

8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-pentylpurine-2,6-dione (PubChem CID 662859) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-pentylpurine-2,6-dione.

Molecular Properties

Compound Name8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-pentylpurine-2,6-dione
PubChem CID662859
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-pentylpurine-2,6-dione
SMILESCCCCCn1c(CN(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H29N5O2/c1-5-6-10-13-26-17(15-23(2)14-16-11-8-7-9-12-16)22-19-18(26)20(27)25(4)21(28)24(19)3/h7-9,11-12H,5-6,10,13-15H2,1-4H3
InChIKeyYNXOANJOXGHSBS-UHFFFAOYSA-N
XLogP2.26
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-pentylpurine-2,6-dione?
The IUPAC name of 8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-pentylpurine-2,6-dione (CID 662859) is 8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-pentylpurine-2,6-dione.
What is the SMILES notation for 8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-pentylpurine-2,6-dione?
The canonical SMILES for 8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-pentylpurine-2,6-dione is CCCCCn1c(CN(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-pentylpurine-2,6-dione?
The InChIKey is YNXOANJOXGHSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-5-6-10-13-26-17(15-23(2)14-16-11-8-7-9-12-16)22-19-18(26)20(27)25(4)21(28)24(19)3/h7-9,11-12H,5-6,10,13-15H2,1-4H3.
What are the key properties of 8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-pentylpurine-2,6-dione?
8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-pentylpurine-2,6-dione has a molecular weight of 383.50 g/mol, XLogP of 2.26, 8 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-pentylpurine-2,6-dione is sourced from PubChem (CID 662859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).