5-chloro-6-(3,4-dimethoxyphenyl)-3-[(4-methoxyphenyl)methylamino]-1-phenylpyrazin-2-one

C26H24ClN3O4 — CID 7119652

IUPAC5-chloro-6-(3,4-dimethoxyphenyl)-3-[(4-methoxyphenyl)methylamino]-1-phenylpyrazin-2-one
SMILESCOc1ccc(CNc2nc(Cl)c(-c3ccc(OC)c(OC)c3)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C26H24ClN3O4/c1-32-20-12-9-17(10-13-20)16-28-25-26(31)30(19-7-5-4-6-8-19)23(24(27)29-25)18-11-14-21(33-2)22(15-18)34-3/h4-15H,16H2,1-3H3,(H,28,29)
InChIKeyAQTFDTWCEUAWPB-UHFFFAOYSA-N
MW477.95 g/mol
LogP5.19
Rot. Bonds8

About 5-chloro-6-(3,4-dimethoxyphenyl)-3-[(4-methoxyphenyl)methylamino]-1-phenylpyrazin-2-one

5-chloro-6-(3,4-dimethoxyphenyl)-3-[(4-methoxyphenyl)methylamino]-1-phenylpyrazin-2-one (PubChem CID 7119652) has the molecular formula C26H24ClN3O4 and a molecular weight of 477.95 g/mol. Its IUPAC name is 5-chloro-6-(3,4-dimethoxyphenyl)-3-[(4-methoxyphenyl)methylamino]-1-phenylpyrazin-2-one.

Molecular Properties

Compound Name5-chloro-6-(3,4-dimethoxyphenyl)-3-[(4-methoxyphenyl)methylamino]-1-phenylpyrazin-2-one
PubChem CID7119652
Molecular FormulaC26H24ClN3O4
Molecular Weight477.95 g/mol
Exact Mass477.15
IUPAC Name5-chloro-6-(3,4-dimethoxyphenyl)-3-[(4-methoxyphenyl)methylamino]-1-phenylpyrazin-2-one
SMILESCOc1ccc(CNc2nc(Cl)c(-c3ccc(OC)c(OC)c3)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C26H24ClN3O4/c1-32-20-12-9-17(10-13-20)16-28-25-26(31)30(19-7-5-4-6-8-19)23(24(27)29-25)18-11-14-21(33-2)22(15-18)34-3/h4-15H,16H2,1-3H3,(H,28,29)
InChIKeyAQTFDTWCEUAWPB-UHFFFAOYSA-N
XLogP5.19
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.95
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-(3,4-dimethoxyphenyl)-3-[(4-methoxyphenyl)methylamino]-1-phenylpyrazin-2-one?
The IUPAC name of 5-chloro-6-(3,4-dimethoxyphenyl)-3-[(4-methoxyphenyl)methylamino]-1-phenylpyrazin-2-one (CID 7119652) is 5-chloro-6-(3,4-dimethoxyphenyl)-3-[(4-methoxyphenyl)methylamino]-1-phenylpyrazin-2-one.
What is the SMILES notation for 5-chloro-6-(3,4-dimethoxyphenyl)-3-[(4-methoxyphenyl)methylamino]-1-phenylpyrazin-2-one?
The canonical SMILES for 5-chloro-6-(3,4-dimethoxyphenyl)-3-[(4-methoxyphenyl)methylamino]-1-phenylpyrazin-2-one is COc1ccc(CNc2nc(Cl)c(-c3ccc(OC)c(OC)c3)n(-c3ccccc3)c2=O)cc1.
What is the InChIKey of 5-chloro-6-(3,4-dimethoxyphenyl)-3-[(4-methoxyphenyl)methylamino]-1-phenylpyrazin-2-one?
The InChIKey is AQTFDTWCEUAWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O4/c1-32-20-12-9-17(10-13-20)16-28-25-26(31)30(19-7-5-4-6-8-19)23(24(27)29-25)18-11-14-21(33-2)22(15-18)34-3/h4-15H,16H2,1-3H3,(H,28,29).
What are the key properties of 5-chloro-6-(3,4-dimethoxyphenyl)-3-[(4-methoxyphenyl)methylamino]-1-phenylpyrazin-2-one?
5-chloro-6-(3,4-dimethoxyphenyl)-3-[(4-methoxyphenyl)methylamino]-1-phenylpyrazin-2-one has a molecular weight of 477.95 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(3,4-dimethoxyphenyl)-3-[(4-methoxyphenyl)methylamino]-1-phenylpyrazin-2-one is sourced from PubChem (CID 7119652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).