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

C20H17ClN4O3 — CID 109289976

IUPACmethyl 4-chloro-3-[[5-(3-methylanilino)pyrazine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)c2cnc(Nc3cccc(C)c3)cn2)c1
InChIInChI=1S/C20H17ClN4O3/c1-12-4-3-5-14(8-12)24-18-11-22-17(10-23-18)19(26)25-16-9-13(20(27)28-2)6-7-15(16)21/h3-11H,1-2H3,(H,23,24)(H,25,26)
InChIKeyWLFGVCAZJFJAHC-UHFFFAOYSA-N
MW396.83 g/mol
LogP4.22
Rot. Bonds5

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

methyl 4-chloro-3-[[5-(3-methylanilino)pyrazine-2-carbonyl]amino]benzoate (PubChem CID 109289976) has the molecular formula C20H17ClN4O3 and a molecular weight of 396.83 g/mol. Its IUPAC name is methyl 4-chloro-3-[[5-(3-methylanilino)pyrazine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[5-(3-methylanilino)pyrazine-2-carbonyl]amino]benzoate
PubChem CID109289976
Molecular FormulaC20H17ClN4O3
Molecular Weight396.83 g/mol
Exact Mass396.10
IUPAC Namemethyl 4-chloro-3-[[5-(3-methylanilino)pyrazine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)c2cnc(Nc3cccc(C)c3)cn2)c1
InChIInChI=1S/C20H17ClN4O3/c1-12-4-3-5-14(8-12)24-18-11-22-17(10-23-18)19(26)25-16-9-13(20(27)28-2)6-7-15(16)21/h3-11H,1-2H3,(H,23,24)(H,25,26)
InChIKeyWLFGVCAZJFJAHC-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-chloro-3-[[4-(3-methylanilino)pyridine-2-carbonyl]amino]benzoate
CID 109219178
N-(2,3-dichlorophenyl)-5-(3-methylanilino)pyrazine-2-carboxamide
CID 109290002
5-(3-methylanilino)-N-(2-methylphenyl)pyrazine-2-carboxamide
CID 109289632
5-(2-chloroanilino)-N-(3-methylphenyl)pyrazine-2-carboxamide
CID 109289847
methyl 4-[[5-[(2,4-dimethylphenyl)carbamoyl]pyrazin-2-yl]amino]benzoate
CID 109290743
methyl 4-chloro-3-[[5-(cyclopropylamino)pyrazine-2-carbonyl]amino]benzoate
CID 109271897
methyl 4-chloro-3-[[6-[(3-methylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109126986
ethyl 2-[[5-(3-methylanilino)pyrazine-2-carbonyl]amino]benzoate
CID 109290006
5-(3-bromoanilino)-N-(3-methylphenyl)pyrazine-2-carboxamide
CID 109289890
5-(4-methylanilino)-N-(3-methylphenyl)pyrazine-2-carboxamide
CID 109289825
methyl 3-[[5-(4-chloro-2-methylanilino)pyrazine-2-carbonyl]amino]benzoate
CID 109293109
methyl 4-[[5-[(2-methylphenyl)carbamoyl]pyrazin-2-yl]amino]benzoate
CID 109289688

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[5-(3-methylanilino)pyrazine-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[5-(3-methylanilino)pyrazine-2-carbonyl]amino]benzoate (CID 109289976) is methyl 4-chloro-3-[[5-(3-methylanilino)pyrazine-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[5-(3-methylanilino)pyrazine-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[5-(3-methylanilino)pyrazine-2-carbonyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)c2cnc(Nc3cccc(C)c3)cn2)c1.
What is the InChIKey of methyl 4-chloro-3-[[5-(3-methylanilino)pyrazine-2-carbonyl]amino]benzoate?
The InChIKey is WLFGVCAZJFJAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3/c1-12-4-3-5-14(8-12)24-18-11-22-17(10-23-18)19(26)25-16-9-13(20(27)28-2)6-7-15(16)21/h3-11H,1-2H3,(H,23,24)(H,25,26).
What are the key properties of methyl 4-chloro-3-[[5-(3-methylanilino)pyrazine-2-carbonyl]amino]benzoate?
methyl 4-chloro-3-[[5-(3-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 4-chloro-3-[[5-(3-methylanilino)pyrazine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 109289976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).