methyl 4-[[5-(3-methylbutylcarbamoyl)pyrazin-2-yl]amino]benzoate

C18H22N4O3 — CID 109287835

IUPACmethyl 4-[[5-(3-methylbutylcarbamoyl)pyrazin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cnc(C(=O)NCCC(C)C)cn2)cc1
InChIInChI=1S/C18H22N4O3/c1-12(2)8-9-19-17(23)15-10-21-16(11-20-15)22-14-6-4-13(5-7-14)18(24)25-3/h4-7,10-12H,8-9H2,1-3H3,(H,19,23)(H,21,22)
InChIKeyZOYMRLJPMXHCFQ-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.78
Rot. Bonds7

About methyl 4-[[5-(3-methylbutylcarbamoyl)pyrazin-2-yl]amino]benzoate

methyl 4-[[5-(3-methylbutylcarbamoyl)pyrazin-2-yl]amino]benzoate (PubChem CID 109287835) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is methyl 4-[[5-(3-methylbutylcarbamoyl)pyrazin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-(3-methylbutylcarbamoyl)pyrazin-2-yl]amino]benzoate
PubChem CID109287835
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Namemethyl 4-[[5-(3-methylbutylcarbamoyl)pyrazin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cnc(C(=O)NCCC(C)C)cn2)cc1
InChIInChI=1S/C18H22N4O3/c1-12(2)8-9-19-17(23)15-10-21-16(11-20-15)22-14-6-4-13(5-7-14)18(24)25-3/h4-7,10-12H,8-9H2,1-3H3,(H,19,23)(H,21,22)
InChIKeyZOYMRLJPMXHCFQ-UHFFFAOYSA-N
XLogP2.78
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[[5-(3-methylbutylcarbamoyl)-2-pyridinyl]amino]benzoate
CID 109161262
methyl 4-[[5-(propan-2-ylcarbamoyl)pyrazin-2-yl]amino]benzoate
CID 109271303
N-(3-methylbutyl)-5-(4-phenoxyanilino)pyrazine-2-carboxamide
CID 109287846
ethyl 4-[[5-(2-methoxyethylcarbamoyl)pyrazin-2-yl]amino]benzoate
CID 109275812
5-(3-acetylanilino)-N-(3-methylbutyl)pyrazine-2-carboxamide
CID 109287829
methyl 4-[[5-(4-methoxyanilino)pyrazine-2-carbonyl]amino]benzoate
CID 109293630
N-(2-methylpropyl)-5-(4-propan-2-ylanilino)pyrazine-2-carboxamide
CID 109272832
ethyl 4-[[5-[2-(dimethylamino)ethylcarbamoyl]pyrazin-2-yl]amino]benzoate
CID 109277253
methyl 4-[[5-[(2-methylphenyl)carbamoyl]pyrazin-2-yl]amino]benzoate
CID 109289688
methyl 4-[[6-(propylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109179188
5-(4-bromoanilino)-N-(3-methoxypropyl)pyrazine-2-carboxamide
CID 109276134
5-(4-methoxyanilino)-N-[2-(4-methoxyphenyl)ethyl]pyrazine-2-carboxamide
CID 109284888

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(3-methylbutylcarbamoyl)pyrazin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[5-(3-methylbutylcarbamoyl)pyrazin-2-yl]amino]benzoate (CID 109287835) is methyl 4-[[5-(3-methylbutylcarbamoyl)pyrazin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[5-(3-methylbutylcarbamoyl)pyrazin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[5-(3-methylbutylcarbamoyl)pyrazin-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2cnc(C(=O)NCCC(C)C)cn2)cc1.
What is the InChIKey of methyl 4-[[5-(3-methylbutylcarbamoyl)pyrazin-2-yl]amino]benzoate?
The InChIKey is ZOYMRLJPMXHCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-12(2)8-9-19-17(23)15-10-21-16(11-20-15)22-14-6-4-13(5-7-14)18(24)25-3/h4-7,10-12H,8-9H2,1-3H3,(H,19,23)(H,21,22).
What are the key properties of methyl 4-[[5-(3-methylbutylcarbamoyl)pyrazin-2-yl]amino]benzoate?
methyl 4-[[5-(3-methylbutylcarbamoyl)pyrazin-2-yl]amino]benzoate has a molecular weight of 342.40 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(3-methylbutylcarbamoyl)pyrazin-2-yl]amino]benzoate is sourced from PubChem (CID 109287835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).