methyl 3-[[5-(4-chloro-2-methylanilino)pyrazine-2-carbonyl]amino]benzoate

C20H17ClN4O3 — CID 109293109

IUPACmethyl 3-[[5-(4-chloro-2-methylanilino)pyrazine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cnc(Nc3ccc(Cl)cc3C)cn2)c1
InChIInChI=1S/C20H17ClN4O3/c1-12-8-14(21)6-7-16(12)25-18-11-22-17(10-23-18)19(26)24-15-5-3-4-13(9-15)20(27)28-2/h3-11H,1-2H3,(H,23,25)(H,24,26)
InChIKeyGUJLXBGYSWAZEK-UHFFFAOYSA-N
MW396.83 g/mol
LogP4.22
Rot. Bonds5

About methyl 3-[[5-(4-chloro-2-methylanilino)pyrazine-2-carbonyl]amino]benzoate

methyl 3-[[5-(4-chloro-2-methylanilino)pyrazine-2-carbonyl]amino]benzoate (PubChem CID 109293109) has the molecular formula C20H17ClN4O3 and a molecular weight of 396.83 g/mol. Its IUPAC name is methyl 3-[[5-(4-chloro-2-methylanilino)pyrazine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-(4-chloro-2-methylanilino)pyrazine-2-carbonyl]amino]benzoate
PubChem CID109293109
Molecular FormulaC20H17ClN4O3
Molecular Weight396.83 g/mol
Exact Mass396.10
IUPAC Namemethyl 3-[[5-(4-chloro-2-methylanilino)pyrazine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cnc(Nc3ccc(Cl)cc3C)cn2)c1
InChIInChI=1S/C20H17ClN4O3/c1-12-8-14(21)6-7-16(12)25-18-11-22-17(10-23-18)19(26)24-15-5-3-4-13(9-15)20(27)28-2/h3-11H,1-2H3,(H,23,25)(H,24,26)
InChIKeyGUJLXBGYSWAZEK-UHFFFAOYSA-N
XLogP4.22
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-chloro-2-methylanilino)-N-(4-chlorophenyl)pyrazine-2-carboxamide
CID 109292823
methyl 3-[(5-chloropyrazine-2-carbonyl)amino]benzoate
CID 103817046
methyl 3-[[6-(5-chloro-2-methylanilino)pyridazine-3-carbonyl]amino]benzoate
CID 109128865
methyl 3-[[5-(4-chloroanilino)pyridine-2-carbonyl]amino]benzoate
CID 109199300
5-(3-acetylanilino)-N-(4-chlorophenyl)pyrazine-2-carboxamide
CID 109292842
5-(3-acetylanilino)-N-(5-chloro-2-methoxyphenyl)pyrazine-2-carboxamide
CID 109293322
N-(4-chloro-2-methylphenyl)-5-(4-methylanilino)pyrazine-2-carboxamide
CID 109290136
methyl 4-chloro-3-[[5-(3-methylanilino)pyrazine-2-carbonyl]amino]benzoate
CID 109289976
methyl 3-[[3-(4-chloro-2-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112966460
methyl 3-[[3-(4-chloro-2-methylanilino)-3-oxopropanoyl]amino]benzoate
CID 108955199
5-(5-chloro-2-methoxyanilino)-N-phenylpyrazine-2-carboxamide
CID 109289456
N-(3-acetylphenyl)-6-(4-chloro-2-methylanilino)pyridazine-3-carboxamide
CID 109128908

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(4-chloro-2-methylanilino)pyrazine-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[5-(4-chloro-2-methylanilino)pyrazine-2-carbonyl]amino]benzoate (CID 109293109) is methyl 3-[[5-(4-chloro-2-methylanilino)pyrazine-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[5-(4-chloro-2-methylanilino)pyrazine-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[5-(4-chloro-2-methylanilino)pyrazine-2-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2cnc(Nc3ccc(Cl)cc3C)cn2)c1.
What is the InChIKey of methyl 3-[[5-(4-chloro-2-methylanilino)pyrazine-2-carbonyl]amino]benzoate?
The InChIKey is GUJLXBGYSWAZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3/c1-12-8-14(21)6-7-16(12)25-18-11-22-17(10-23-18)19(26)24-15-5-3-4-13(9-15)20(27)28-2/h3-11H,1-2H3,(H,23,25)(H,24,26).
What are the key properties of methyl 3-[[5-(4-chloro-2-methylanilino)pyrazine-2-carbonyl]amino]benzoate?
methyl 3-[[5-(4-chloro-2-methylanilino)pyrazine-2-carbonyl]amino]benzoate has a molecular weight of 396.83 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(4-chloro-2-methylanilino)pyrazine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 109293109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).