7-benzyl-8-[(benzylamino)methyl]-3-methylpurine-2,6-dione

C21H21N5O2 — CID 43840206

IUPAC7-benzyl-8-[(benzylamino)methyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(CNCc1ccccc1)n2Cc1ccccc1
InChIInChI=1S/C21H21N5O2/c1-25-19-18(20(27)24-21(25)28)26(14-16-10-6-3-7-11-16)17(23-19)13-22-12-15-8-4-2-5-9-15/h2-11,22H,12-14H2,1H3,(H,24,27,28)
InChIKeyAYOUJWBSNMBLLI-UHFFFAOYSA-N
MW375.43 g/mol
LogP1.76
Rot. Bonds6

About 7-benzyl-8-[(benzylamino)methyl]-3-methylpurine-2,6-dione

7-benzyl-8-[(benzylamino)methyl]-3-methylpurine-2,6-dione (PubChem CID 43840206) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 7-benzyl-8-[(benzylamino)methyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-[(benzylamino)methyl]-3-methylpurine-2,6-dione
PubChem CID43840206
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name7-benzyl-8-[(benzylamino)methyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(CNCc1ccccc1)n2Cc1ccccc1
InChIInChI=1S/C21H21N5O2/c1-25-19-18(20(27)24-21(25)28)26(14-16-10-6-3-7-11-16)17(23-19)13-22-12-15-8-4-2-5-9-15/h2-11,22H,12-14H2,1H3,(H,24,27,28)
InChIKeyAYOUJWBSNMBLLI-UHFFFAOYSA-N
XLogP1.76
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[8-[(benzylamino)methyl]-3-methyl-2,6-dioxopurin-7-yl]propanenitrile
CID 43840193
(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)methyl-butyl-ethylazanium
CID 7137117
7-benzyl-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 679995
7-benzyl-8-[bis(hydroxymethyl)amino]-3-methylpurine-2,6-dione
CID 3761570
8-(benzylamino)-3,7-dimethylpurine-2,6-dione
CID 677712
7-benzyl-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione
CID 3157431
8-[(4-benzylpiperazin-1-yl)methyl]-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 4902750
7-benzyl-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 1089313
7-benzyl-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 6958477
7-benzyl-8-[(2S)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione
CID 912158
3-[8-(benzylamino)-3-methyl-2,6-dioxopurin-7-yl]propanenitrile
CID 3101070
N-benzyl-2-[8-(benzylamino)-3-methyl-2,6-dioxopurin-7-yl]acetamide
CID 985871

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-[(benzylamino)methyl]-3-methylpurine-2,6-dione?
The IUPAC name of 7-benzyl-8-[(benzylamino)methyl]-3-methylpurine-2,6-dione (CID 43840206) is 7-benzyl-8-[(benzylamino)methyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-8-[(benzylamino)methyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-8-[(benzylamino)methyl]-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(CNCc1ccccc1)n2Cc1ccccc1.
What is the InChIKey of 7-benzyl-8-[(benzylamino)methyl]-3-methylpurine-2,6-dione?
The InChIKey is AYOUJWBSNMBLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-25-19-18(20(27)24-21(25)28)26(14-16-10-6-3-7-11-16)17(23-19)13-22-12-15-8-4-2-5-9-15/h2-11,22H,12-14H2,1H3,(H,24,27,28).
What are the key properties of 7-benzyl-8-[(benzylamino)methyl]-3-methylpurine-2,6-dione?
7-benzyl-8-[(benzylamino)methyl]-3-methylpurine-2,6-dione has a molecular weight of 375.43 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-[(benzylamino)methyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 43840206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).