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

C22H20N6O2 — CID 134262452

IUPAC8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-ethylpurine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2c1nc(Cc1nc3ccccc3[nH]1)n2Cc1ccccc1
InChIInChI=1S/C22H20N6O2/c1-2-27-20-19(21(29)26-22(27)30)28(13-14-8-4-3-5-9-14)18(25-20)12-17-23-15-10-6-7-11-16(15)24-17/h3-11H,2,12-13H2,1H3,(H,23,24)(H,26,29,30)
InChIKeyKRRLVHYAVVYHJV-UHFFFAOYSA-N
MW400.44 g/mol
LogP2.42
Rot. Bonds5

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

8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-ethylpurine-2,6-dione (PubChem CID 134262452) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is 8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-ethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-ethylpurine-2,6-dione
PubChem CID134262452
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC Name8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-ethylpurine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2c1nc(Cc1nc3ccccc3[nH]1)n2Cc1ccccc1
InChIInChI=1S/C22H20N6O2/c1-2-27-20-19(21(29)26-22(27)30)28(13-14-8-4-3-5-9-14)18(25-20)12-17-23-15-10-6-7-11-16(15)24-17/h3-11H,2,12-13H2,1H3,(H,23,24)(H,26,29,30)
InChIKeyKRRLVHYAVVYHJV-UHFFFAOYSA-N
XLogP2.42
TPSA101.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-ethylpurine-2,6-dione?
The IUPAC name of 8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-ethylpurine-2,6-dione (CID 134262452) is 8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-ethylpurine-2,6-dione.
What is the SMILES notation for 8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-ethylpurine-2,6-dione?
The canonical SMILES for 8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-ethylpurine-2,6-dione is CCn1c(=O)[nH]c(=O)c2c1nc(Cc1nc3ccccc3[nH]1)n2Cc1ccccc1.
What is the InChIKey of 8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-ethylpurine-2,6-dione?
The InChIKey is KRRLVHYAVVYHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2/c1-2-27-20-19(21(29)26-22(27)30)28(13-14-8-4-3-5-9-14)18(25-20)12-17-23-15-10-6-7-11-16(15)24-17/h3-11H,2,12-13H2,1H3,(H,23,24)(H,26,29,30).
What are the key properties of 8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-ethylpurine-2,6-dione?
8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-ethylpurine-2,6-dione has a molecular weight of 400.44 g/mol, XLogP of 2.42, 5 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-ethylpurine-2,6-dione is sourced from PubChem (CID 134262452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).