methyl 2-[[5-(butylamino)pyrazine-2-carbonyl]amino]benzoate

C17H20N4O3 — CID 109272677

IUPACmethyl 2-[[5-(butylamino)pyrazine-2-carbonyl]amino]benzoate
SMILESCCCCNc1cnc(C(=O)Nc2ccccc2C(=O)OC)cn1
InChIInChI=1S/C17H20N4O3/c1-3-4-9-18-15-11-19-14(10-20-15)16(22)21-13-8-6-5-7-12(13)17(23)24-2/h5-8,10-11H,3-4,9H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyUWFYRJZQTOKIJA-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.73
Rot. Bonds7

About methyl 2-[[5-(butylamino)pyrazine-2-carbonyl]amino]benzoate

methyl 2-[[5-(butylamino)pyrazine-2-carbonyl]amino]benzoate (PubChem CID 109272677) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is methyl 2-[[5-(butylamino)pyrazine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-(butylamino)pyrazine-2-carbonyl]amino]benzoate
PubChem CID109272677
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Namemethyl 2-[[5-(butylamino)pyrazine-2-carbonyl]amino]benzoate
SMILESCCCCNc1cnc(C(=O)Nc2ccccc2C(=O)OC)cn1
InChIInChI=1S/C17H20N4O3/c1-3-4-9-18-15-11-19-14(10-20-15)16(22)21-13-8-6-5-7-12(13)17(23)24-2/h5-8,10-11H,3-4,9H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyUWFYRJZQTOKIJA-UHFFFAOYSA-N
XLogP2.73
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[5-(butylamino)pyridine-2-carbonyl]amino]benzoate
CID 109180957
methyl 2-[[5-[2-(dimethylamino)ethylamino]pyrazine-2-carbonyl]amino]benzoate
CID 109277408
5-(butylamino)-N-(2-ethylphenyl)pyrazine-2-carboxamide
CID 109272633
5-(butylamino)-N-(2,3-dimethylphenyl)pyrazine-2-carboxamide
CID 109272632
methyl 5-(butylamino)pyrazine-2-carboxylate
CID 68565370
methyl 2-[[5-[2-(cyclohexen-1-yl)ethylamino]pyrazine-2-carbonyl]amino]benzoate
CID 109275623
ethyl 2-[[5-(2-phenylethylamino)pyrazine-2-carbonyl]amino]benzoate
CID 109284014
ethyl 2-[[5-(tert-butylamino)pyrazine-2-carbonyl]amino]benzoate
CID 109287450
methyl 2-[[5-(1-phenylethylamino)pyrazine-2-carbonyl]amino]benzoate
CID 109280991
methyl 2-[[5-(4-fluoroanilino)pyrazine-2-carbonyl]amino]benzoate
CID 109292564
methyl 2-[[5-(3-methoxyanilino)pyrazine-2-carbonyl]amino]benzoate
CID 109293535
methyl 2-[[5-[3-(dimethylamino)propylamino]pyridine-2-carbonyl]amino]benzoate
CID 109186207

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(butylamino)pyrazine-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[5-(butylamino)pyrazine-2-carbonyl]amino]benzoate (CID 109272677) is methyl 2-[[5-(butylamino)pyrazine-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[5-(butylamino)pyrazine-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[5-(butylamino)pyrazine-2-carbonyl]amino]benzoate is CCCCNc1cnc(C(=O)Nc2ccccc2C(=O)OC)cn1.
What is the InChIKey of methyl 2-[[5-(butylamino)pyrazine-2-carbonyl]amino]benzoate?
The InChIKey is UWFYRJZQTOKIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-3-4-9-18-15-11-19-14(10-20-15)16(22)21-13-8-6-5-7-12(13)17(23)24-2/h5-8,10-11H,3-4,9H2,1-2H3,(H,18,20)(H,21,22).
What are the key properties of methyl 2-[[5-(butylamino)pyrazine-2-carbonyl]amino]benzoate?
methyl 2-[[5-(butylamino)pyrazine-2-carbonyl]amino]benzoate has a molecular weight of 328.37 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(butylamino)pyrazine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 109272677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).