4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]oxy-2,3-dihydroinden-1-one

C22H21N3O5 — CID 24879466

IUPAC4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]oxy-2,3-dihydroinden-1-one
SMILESCOc1cc(Nc2cncc(Oc3cccc4c3CCC4=O)n2)cc(OC)c1OC
InChIInChI=1S/C22H21N3O5/c1-27-18-9-13(10-19(28-2)22(18)29-3)24-20-11-23-12-21(25-20)30-17-6-4-5-14-15(17)7-8-16(14)26/h4-6,9-12H,7-8H2,1-3H3,(H,24,25)
InChIKeyKHGAQBPCJBIPQG-UHFFFAOYSA-N
MW407.43 g/mol
LogP4.17
Rot. Bonds7

About 4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]oxy-2,3-dihydroinden-1-one

4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]oxy-2,3-dihydroinden-1-one (PubChem CID 24879466) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is 4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]oxy-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]oxy-2,3-dihydroinden-1-one
PubChem CID24879466
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]oxy-2,3-dihydroinden-1-one
SMILESCOc1cc(Nc2cncc(Oc3cccc4c3CCC4=O)n2)cc(OC)c1OC
InChIInChI=1S/C22H21N3O5/c1-27-18-9-13(10-19(28-2)22(18)29-3)24-20-11-23-12-21(25-20)30-17-6-4-5-14-15(17)7-8-16(14)26/h4-6,9-12H,7-8H2,1-3H3,(H,24,25)
InChIKeyKHGAQBPCJBIPQG-UHFFFAOYSA-N
XLogP4.17
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-({6-[(3,4,5-trimethoxyphenyl)amino]pyrazin-2-yl}oxy)naphthalen-1-yl]acetamide
CID 24879265
N-{4-[6-(3,4,5-trimethoxyphenylamino)pyrazin-2-yloxy]naphthalen-1-yl}acetamide
CID 24879328
6-(naphthalen-1-yloxy)-N-(3,4,5-trimethoxyphenyl)pyrazin-2-amine
CID 24879205
6-(2-phenylphenoxy)-N-(3,4,5-trimethoxyphenyl)pyrazin-2-amine
CID 24879527
6-(5,6,7,8-tetrahydronaphthalen-1-yloxy)-N-(3,4,5-trimethoxyphenyl)pyrazin-2-amine
CID 24879207
6-({6-[(3,4,5-Trimethoxyphenyl)amino]pyrazin-2-yl}oxy)-1,2,3,4-tetrahydronaphthalen-1-one
CID 24879260
5-({6-[(3,4,5-trimethoxyphenyl)amino]pyrazin-2-yl}oxy)-2,3-dihydro-1H-inden-1-one
CID 24879261
2-(3,4,5-Trimethoxyphenylamino)-6-(naphthalen-2-yloxy)pyrazine
CID 24879329
5-({6-[(3,4,5-Trimethoxyphenyl)amino]pyrazin-2-yl}oxy)-1,2,3,4-tetrahydronaphthalen-1-one
CID 24879465
6-({6-[(3,4,5-trimethoxyphenyl)amino]pyrazin-2-yl}oxy)-2,3-dihydro-1H-inden-1-one
CID 24879467
1-[3-({6-[(3,4,5-Trimethoxyphenyl)amino]pyrazin-2-yl}oxy)phenyl]ethan-1-one
CID 24879530
1-[4-({6-[(3,4,5-Trimethoxyphenyl)amino]pyrazin-2-yl}oxy)phenyl]ethan-1-one
CID 24879531

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]oxy-2,3-dihydroinden-1-one?
The IUPAC name of 4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]oxy-2,3-dihydroinden-1-one (CID 24879466) is 4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]oxy-2,3-dihydroinden-1-one.
What is the SMILES notation for 4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]oxy-2,3-dihydroinden-1-one?
The canonical SMILES for 4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]oxy-2,3-dihydroinden-1-one is COc1cc(Nc2cncc(Oc3cccc4c3CCC4=O)n2)cc(OC)c1OC.
What is the InChIKey of 4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]oxy-2,3-dihydroinden-1-one?
The InChIKey is KHGAQBPCJBIPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-27-18-9-13(10-19(28-2)22(18)29-3)24-20-11-23-12-21(25-20)30-17-6-4-5-14-15(17)7-8-16(14)26/h4-6,9-12H,7-8H2,1-3H3,(H,24,25).
What are the key properties of 4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]oxy-2,3-dihydroinden-1-one?
4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]oxy-2,3-dihydroinden-1-one has a molecular weight of 407.43 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]oxy-2,3-dihydroinden-1-one is sourced from PubChem (CID 24879466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).