8-[(dibenzylamino)methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione

C25H29N5O2 — CID 4974402

IUPAC8-[(dibenzylamino)methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
SMILESCC(C)Cn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C25H29N5O2/c1-18(2)14-30-21(26-23-22(30)24(31)27-25(32)28(23)3)17-29(15-19-10-6-4-7-11-19)16-20-12-8-5-9-13-20/h4-13,18H,14-17H2,1-3H3,(H,27,31,32)
InChIKeyQYJGFEHFNKWHED-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.28
Rot. Bonds8

About 8-[(dibenzylamino)methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione

8-[(dibenzylamino)methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione (PubChem CID 4974402) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 8-[(dibenzylamino)methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[(dibenzylamino)methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
PubChem CID4974402
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Name8-[(dibenzylamino)methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
SMILESCC(C)Cn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C25H29N5O2/c1-18(2)14-30-21(26-23-22(30)24(31)27-25(32)28(23)3)17-29(15-19-10-6-4-7-11-19)16-20-12-8-5-9-13-20/h4-13,18H,14-17H2,1-3H3,(H,27,31,32)
InChIKeyQYJGFEHFNKWHED-UHFFFAOYSA-N
XLogP3.28
TPSA75.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-[benzyl(methyl)amino]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 839599
3-methyl-7-(2-methylpropyl)-8-propylpurine-2,6-dione
CID 123864477
7-benzyl-8-[(benzylamino)methyl]-3-methylpurine-2,6-dione
CID 43840206
3-benzyl-8-(chloromethyl)-7-(3-methylbutyl)purine-2,6-dione
CID 4962825
3-methyl-7-(3-methylbutyl)-8-(phenylsulfanylmethyl)purine-2,6-dione
CID 23940334
7-benzyl-8-[(2S)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione
CID 912158
8-[(dipropylamino)methyl]-7-ethyl-3-methylpurine-2,6-dione
CID 7137080
8-benzylsulfanyl-7-ethyl-3-methylpurine-2,6-dione
CID 678087
8-[(dibenzylamino)methyl]-1,3-dimethyl-7-octadecylpurine-2,6-dione
CID 3309843
8-[(dibenzylamino)methyl]-1,3-dimethyl-7-octylpurine-2,6-dione
CID 5026553
3-[8-[(benzylamino)methyl]-3-methyl-2,6-dioxopurin-7-yl]propanenitrile
CID 43840193
8-[benzyl(methyl)amino]-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 3561241

Frequently Asked Questions

What is the IUPAC name of 8-[(dibenzylamino)methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione?
The IUPAC name of 8-[(dibenzylamino)methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione (CID 4974402) is 8-[(dibenzylamino)methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione.
What is the SMILES notation for 8-[(dibenzylamino)methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione?
The canonical SMILES for 8-[(dibenzylamino)methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione is CC(C)Cn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-[(dibenzylamino)methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione?
The InChIKey is QYJGFEHFNKWHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-18(2)14-30-21(26-23-22(30)24(31)27-25(32)28(23)3)17-29(15-19-10-6-4-7-11-19)16-20-12-8-5-9-13-20/h4-13,18H,14-17H2,1-3H3,(H,27,31,32).
What are the key properties of 8-[(dibenzylamino)methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione?
8-[(dibenzylamino)methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione has a molecular weight of 431.54 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(dibenzylamino)methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione is sourced from PubChem (CID 4974402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).