8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-propylpurine-2,6-dione

C23H22N6O2 — CID 122508413

IUPAC8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-propylpurine-2,6-dione
SMILESCCCn1c(=O)[nH]c(=O)c2c1nc(Cc1nc3ccccc3[nH]1)n2Cc1ccccc1
InChIInChI=1S/C23H22N6O2/c1-2-12-28-21-20(22(30)27-23(28)31)29(14-15-8-4-3-5-9-15)19(26-21)13-18-24-16-10-6-7-11-17(16)25-18/h3-11H,2,12-14H2,1H3,(H,24,25)(H,27,30,31)
InChIKeyCRJSCQHFVZPKAE-UHFFFAOYSA-N
MW414.47 g/mol
LogP2.81
Rot. Bonds6

About 8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-propylpurine-2,6-dione

8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-propylpurine-2,6-dione (PubChem CID 122508413) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-propylpurine-2,6-dione.

Molecular Properties

Compound Name8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-propylpurine-2,6-dione
PubChem CID122508413
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-propylpurine-2,6-dione
SMILESCCCn1c(=O)[nH]c(=O)c2c1nc(Cc1nc3ccccc3[nH]1)n2Cc1ccccc1
InChIInChI=1S/C23H22N6O2/c1-2-12-28-21-20(22(30)27-23(28)31)29(14-15-8-4-3-5-9-15)19(26-21)13-18-24-16-10-6-7-11-17(16)25-18/h3-11H,2,12-14H2,1H3,(H,24,25)(H,27,30,31)
InChIKeyCRJSCQHFVZPKAE-UHFFFAOYSA-N
XLogP2.81
TPSA101.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-propylpurine-2,6-dione with MolForge

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Related Compounds

Linagliptin
CID 10096344
8-Phenyltheophylline
CID 1922
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
1-Benzyl-7-methyl-3-propyl-1H,8H-imidazo(2,1-f)purine-2,4-dione
CID 11209919
Ins018_055
CID 164938183
1-(2-Fluorobenzyl)-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine
CID 447371
1-Butyl-8-phenyl-3,7-dihydro-purine-2,6-dione
CID 11781054
8-Phenyl-1-propyl-3,7-dihydro-purine-2,6-dione
CID 15627855
1-Benzyl-1H-1,3,4b,9-tetraaza-fluorene-2,4-dione
CID 21604934
1-benzyl-3-(3-fluorophenyl)-7H-purine-2,6-dione
CID 2822876

Frequently Asked Questions

What is the IUPAC name of 8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-propylpurine-2,6-dione?
The IUPAC name of 8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-propylpurine-2,6-dione (CID 122508413) is 8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-propylpurine-2,6-dione.
What is the SMILES notation for 8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-propylpurine-2,6-dione?
The canonical SMILES for 8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-propylpurine-2,6-dione is CCCn1c(=O)[nH]c(=O)c2c1nc(Cc1nc3ccccc3[nH]1)n2Cc1ccccc1.
What is the InChIKey of 8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-propylpurine-2,6-dione?
The InChIKey is CRJSCQHFVZPKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2/c1-2-12-28-21-20(22(30)27-23(28)31)29(14-15-8-4-3-5-9-15)19(26-21)13-18-24-16-10-6-7-11-17(16)25-18/h3-11H,2,12-14H2,1H3,(H,24,25)(H,27,30,31).
What are the key properties of 8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-propylpurine-2,6-dione?
8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-propylpurine-2,6-dione has a molecular weight of 414.47 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-propylpurine-2,6-dione is sourced from PubChem (CID 122508413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).