3-(3H-benzimidazol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one

C21H18N6O4 — CID 66779191

IUPAC3-(3H-benzimidazol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one
SMILESCOc1cc(-c2cnc3[nH]c(=O)n(-c4ccc5nc[nH]c5c4)c3n2)cc(OC)c1OC
InChIInChI=1S/C21H18N6O4/c1-29-16-6-11(7-17(30-2)18(16)31-3)15-9-22-19-20(25-15)27(21(28)26-19)12-4-5-13-14(8-12)24-10-23-13/h4-10H,1-3H3,(H,23,24)(H,22,26,28)
InChIKeyWNUHBYJRRWMHCA-UHFFFAOYSA-N
MW418.41 g/mol
LogP2.68
Rot. Bonds5

About 3-(3H-benzimidazol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one

3-(3H-benzimidazol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one (PubChem CID 66779191) has the molecular formula C21H18N6O4 and a molecular weight of 418.41 g/mol. Its IUPAC name is 3-(3H-benzimidazol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one.

Molecular Properties

Compound Name3-(3H-benzimidazol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one
PubChem CID66779191
Molecular FormulaC21H18N6O4
Molecular Weight418.41 g/mol
Exact Mass418.14
IUPAC Name3-(3H-benzimidazol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one
SMILESCOc1cc(-c2cnc3[nH]c(=O)n(-c4ccc5nc[nH]c5c4)c3n2)cc(OC)c1OC
InChIInChI=1S/C21H18N6O4/c1-29-16-6-11(7-17(30-2)18(16)31-3)15-9-22-19-20(25-15)27(21(28)26-19)12-4-5-13-14(8-12)24-10-23-13/h4-10H,1-3H3,(H,23,24)(H,22,26,28)
InChIKeyWNUHBYJRRWMHCA-UHFFFAOYSA-N
XLogP2.68
TPSA119.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(3H-benzimidazol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one?
The IUPAC name of 3-(3H-benzimidazol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one (CID 66779191) is 3-(3H-benzimidazol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one.
What is the SMILES notation for 3-(3H-benzimidazol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one?
The canonical SMILES for 3-(3H-benzimidazol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one is COc1cc(-c2cnc3[nH]c(=O)n(-c4ccc5nc[nH]c5c4)c3n2)cc(OC)c1OC.
What is the InChIKey of 3-(3H-benzimidazol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one?
The InChIKey is WNUHBYJRRWMHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O4/c1-29-16-6-11(7-17(30-2)18(16)31-3)15-9-22-19-20(25-15)27(21(28)26-19)12-4-5-13-14(8-12)24-10-23-13/h4-10H,1-3H3,(H,23,24)(H,22,26,28).
What are the key properties of 3-(3H-benzimidazol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one?
3-(3H-benzimidazol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one has a molecular weight of 418.41 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3H-benzimidazol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one is sourced from PubChem (CID 66779191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).