8-(1H-benzimidazol-2-ylmethyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-4,5-dihydropurine-2,6-dione

C22H21FN6O2 — CID 139268903

IUPAC8-(1H-benzimidazol-2-ylmethyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-4,5-dihydropurine-2,6-dione
SMILESCCN1C(=O)NC(=O)C2C1N=C(Cc1nc3ccccc3[nH]1)N2Cc1ccc(F)cc1
InChIInChI=1S/C22H21FN6O2/c1-2-28-20-19(21(30)27-22(28)31)29(12-13-7-9-14(23)10-8-13)18(26-20)11-17-24-15-5-3-4-6-16(15)25-17/h3-10,19-20H,2,11-12H2,1H3,(H,24,25)(H,27,30,31)
InChIKeyAYDGDOQSNYLOOE-UHFFFAOYSA-N
MW420.45 g/mol
LogP2.43
Rot. Bonds5

About 8-(1H-benzimidazol-2-ylmethyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-4,5-dihydropurine-2,6-dione

8-(1H-benzimidazol-2-ylmethyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-4,5-dihydropurine-2,6-dione (PubChem CID 139268903) has the molecular formula C22H21FN6O2 and a molecular weight of 420.45 g/mol. Its IUPAC name is 8-(1H-benzimidazol-2-ylmethyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-(1H-benzimidazol-2-ylmethyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-4,5-dihydropurine-2,6-dione
PubChem CID139268903
Molecular FormulaC22H21FN6O2
Molecular Weight420.45 g/mol
Exact Mass420.17
IUPAC Name8-(1H-benzimidazol-2-ylmethyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-4,5-dihydropurine-2,6-dione
SMILESCCN1C(=O)NC(=O)C2C1N=C(Cc1nc3ccccc3[nH]1)N2Cc1ccc(F)cc1
InChIInChI=1S/C22H21FN6O2/c1-2-28-20-19(21(30)27-22(28)31)29(12-13-7-9-14(23)10-8-13)18(26-20)11-17-24-15-5-3-4-6-16(15)25-17/h3-10,19-20H,2,11-12H2,1H3,(H,24,25)(H,27,30,31)
InChIKeyAYDGDOQSNYLOOE-UHFFFAOYSA-N
XLogP2.43
TPSA93.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(1H-benzimidazol-2-ylmethyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-(1H-benzimidazol-2-ylmethyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-4,5-dihydropurine-2,6-dione (CID 139268903) is 8-(1H-benzimidazol-2-ylmethyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-(1H-benzimidazol-2-ylmethyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-(1H-benzimidazol-2-ylmethyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-4,5-dihydropurine-2,6-dione is CCN1C(=O)NC(=O)C2C1N=C(Cc1nc3ccccc3[nH]1)N2Cc1ccc(F)cc1.
What is the InChIKey of 8-(1H-benzimidazol-2-ylmethyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-4,5-dihydropurine-2,6-dione?
The InChIKey is AYDGDOQSNYLOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O2/c1-2-28-20-19(21(30)27-22(28)31)29(12-13-7-9-14(23)10-8-13)18(26-20)11-17-24-15-5-3-4-6-16(15)25-17/h3-10,19-20H,2,11-12H2,1H3,(H,24,25)(H,27,30,31).
What are the key properties of 8-(1H-benzimidazol-2-ylmethyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-4,5-dihydropurine-2,6-dione?
8-(1H-benzimidazol-2-ylmethyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-4,5-dihydropurine-2,6-dione has a molecular weight of 420.45 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1H-benzimidazol-2-ylmethyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 139268903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).