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

C22H22N4O4 — CID 11647142

IUPAC3-[(3-methylphenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one
SMILESCOc1cc(-c2cnc3[nH]c(=O)n(Cc4cccc(C)c4)c3n2)cc(OC)c1OC
InChIInChI=1S/C22H22N4O4/c1-13-6-5-7-14(8-13)12-26-21-20(25-22(26)27)23-11-16(24-21)15-9-17(28-2)19(30-4)18(10-15)29-3/h5-11H,12H2,1-4H3,(H,23,25,27)
InChIKeyBABDXMIBSCRLNR-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.17
Rot. Bonds6

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

3-[(3-methylphenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one (PubChem CID 11647142) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 3-[(3-methylphenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one.

Molecular Properties

Compound Name3-[(3-methylphenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one
PubChem CID11647142
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name3-[(3-methylphenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one
SMILESCOc1cc(-c2cnc3[nH]c(=O)n(Cc4cccc(C)c4)c3n2)cc(OC)c1OC
InChIInChI=1S/C22H22N4O4/c1-13-6-5-7-14(8-13)12-26-21-20(25-22(26)27)23-11-16(24-21)15-9-17(28-2)19(30-4)18(10-15)29-3/h5-11H,12H2,1-4H3,(H,23,25,27)
InChIKeyBABDXMIBSCRLNR-UHFFFAOYSA-N
XLogP3.17
TPSA91.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylphenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one?
The IUPAC name of 3-[(3-methylphenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one (CID 11647142) is 3-[(3-methylphenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one.
What is the SMILES notation for 3-[(3-methylphenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one?
The canonical SMILES for 3-[(3-methylphenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one is COc1cc(-c2cnc3[nH]c(=O)n(Cc4cccc(C)c4)c3n2)cc(OC)c1OC.
What is the InChIKey of 3-[(3-methylphenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one?
The InChIKey is BABDXMIBSCRLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-13-6-5-7-14(8-13)12-26-21-20(25-22(26)27)23-11-16(24-21)15-9-17(28-2)19(30-4)18(10-15)29-3/h5-11H,12H2,1-4H3,(H,23,25,27).
What are the key properties of 3-[(3-methylphenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one?
3-[(3-methylphenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one has a molecular weight of 406.44 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylphenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one is sourced from PubChem (CID 11647142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).