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

C20H24N4O5 — CID 126474790

IUPAC3-(oxan-4-ylmethyl)-5-(2,3,4-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one
SMILESCOc1ccc(-c2cnc3[nH]c(=O)n(CC4CCOCC4)c3n2)c(OC)c1OC
InChIInChI=1S/C20H24N4O5/c1-26-15-5-4-13(16(27-2)17(15)28-3)14-10-21-18-19(22-14)24(20(25)23-18)11-12-6-8-29-9-7-12/h4-5,10,12H,6-9,11H2,1-3H3,(H,21,23,25)
InChIKeyNAFQKOFJSVUQCY-UHFFFAOYSA-N
MW400.44 g/mol
LogP2.24
Rot. Bonds6

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

3-(oxan-4-ylmethyl)-5-(2,3,4-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one (PubChem CID 126474790) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is 3-(oxan-4-ylmethyl)-5-(2,3,4-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one.

Molecular Properties

Compound Name3-(oxan-4-ylmethyl)-5-(2,3,4-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one
PubChem CID126474790
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC Name3-(oxan-4-ylmethyl)-5-(2,3,4-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one
SMILESCOc1ccc(-c2cnc3[nH]c(=O)n(CC4CCOCC4)c3n2)c(OC)c1OC
InChIInChI=1S/C20H24N4O5/c1-26-15-5-4-13(16(27-2)17(15)28-3)14-10-21-18-19(22-14)24(20(25)23-18)11-12-6-8-29-9-7-12/h4-5,10,12H,6-9,11H2,1-3H3,(H,21,23,25)
InChIKeyNAFQKOFJSVUQCY-UHFFFAOYSA-N
XLogP2.24
TPSA100.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(oxan-4-ylmethyl)-5-(2,3,4-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one?
The IUPAC name of 3-(oxan-4-ylmethyl)-5-(2,3,4-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one (CID 126474790) is 3-(oxan-4-ylmethyl)-5-(2,3,4-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one.
What is the SMILES notation for 3-(oxan-4-ylmethyl)-5-(2,3,4-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one?
The canonical SMILES for 3-(oxan-4-ylmethyl)-5-(2,3,4-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one is COc1ccc(-c2cnc3[nH]c(=O)n(CC4CCOCC4)c3n2)c(OC)c1OC.
What is the InChIKey of 3-(oxan-4-ylmethyl)-5-(2,3,4-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one?
The InChIKey is NAFQKOFJSVUQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5/c1-26-15-5-4-13(16(27-2)17(15)28-3)14-10-21-18-19(22-14)24(20(25)23-18)11-12-6-8-29-9-7-12/h4-5,10,12H,6-9,11H2,1-3H3,(H,21,23,25).
What are the key properties of 3-(oxan-4-ylmethyl)-5-(2,3,4-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one?
3-(oxan-4-ylmethyl)-5-(2,3,4-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one has a molecular weight of 400.44 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-ylmethyl)-5-(2,3,4-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one is sourced from PubChem (CID 126474790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).