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

C21H18N6O2 — CID 122505997

IUPAC8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Cc1nc3ccccc3[nH]1)n2Cc1ccccc1
InChIInChI=1S/C21H18N6O2/c1-26-19-18(20(28)25-21(26)29)27(12-13-7-3-2-4-8-13)17(24-19)11-16-22-14-9-5-6-10-15(14)23-16/h2-10H,11-12H2,1H3,(H,22,23)(H,25,28,29)
InChIKeyNGDPACDRPJONFF-UHFFFAOYSA-N
MW386.42 g/mol
LogP1.94
Rot. Bonds4

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

8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-methylpurine-2,6-dione (PubChem CID 122505997) has the molecular formula C21H18N6O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is 8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-methylpurine-2,6-dione
PubChem CID122505997
Molecular FormulaC21H18N6O2
Molecular Weight386.42 g/mol
Exact Mass386.15
IUPAC Name8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Cc1nc3ccccc3[nH]1)n2Cc1ccccc1
InChIInChI=1S/C21H18N6O2/c1-26-19-18(20(28)25-21(26)29)27(12-13-7-3-2-4-8-13)17(24-19)11-16-22-14-9-5-6-10-15(14)23-16/h2-10H,11-12H2,1H3,(H,22,23)(H,25,28,29)
InChIKeyNGDPACDRPJONFF-UHFFFAOYSA-N
XLogP1.94
TPSA101.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-methylpurine-2,6-dione?
The IUPAC name of 8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-methylpurine-2,6-dione (CID 122505997) is 8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-methylpurine-2,6-dione?
The canonical SMILES for 8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(Cc1nc3ccccc3[nH]1)n2Cc1ccccc1.
What is the InChIKey of 8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-methylpurine-2,6-dione?
The InChIKey is NGDPACDRPJONFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2/c1-26-19-18(20(28)25-21(26)29)27(12-13-7-3-2-4-8-13)17(24-19)11-16-22-14-9-5-6-10-15(14)23-16/h2-10H,11-12H2,1H3,(H,22,23)(H,25,28,29).
What are the key properties of 8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-methylpurine-2,6-dione?
8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-methylpurine-2,6-dione has a molecular weight of 386.42 g/mol, XLogP of 1.94, 4 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-methylpurine-2,6-dione is sourced from PubChem (CID 122505997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).