methyl 3-[[5-(3-methylbutylamino)pyrazine-2-carbonyl]amino]benzoate

C18H22N4O3 — CID 109287950

IUPACmethyl 3-[[5-(3-methylbutylamino)pyrazine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cnc(NCCC(C)C)cn2)c1
InChIInChI=1S/C18H22N4O3/c1-12(2)7-8-19-16-11-20-15(10-21-16)17(23)22-14-6-4-5-13(9-14)18(24)25-3/h4-6,9-12H,7-8H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyWYGNPNPYXNTHOW-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.97
Rot. Bonds7

About methyl 3-[[5-(3-methylbutylamino)pyrazine-2-carbonyl]amino]benzoate

methyl 3-[[5-(3-methylbutylamino)pyrazine-2-carbonyl]amino]benzoate (PubChem CID 109287950) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is methyl 3-[[5-(3-methylbutylamino)pyrazine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-(3-methylbutylamino)pyrazine-2-carbonyl]amino]benzoate
PubChem CID109287950
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Namemethyl 3-[[5-(3-methylbutylamino)pyrazine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cnc(NCCC(C)C)cn2)c1
InChIInChI=1S/C18H22N4O3/c1-12(2)7-8-19-16-11-20-15(10-21-16)17(23)22-14-6-4-5-13(9-14)18(24)25-3/h4-6,9-12H,7-8H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyWYGNPNPYXNTHOW-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-acetamidophenyl)-5-(3-methylbutylamino)pyrazine-2-carboxamide
CID 109287947
methyl 3-[[5-(1-phenylethylamino)pyrazine-2-carbonyl]amino]benzoate
CID 109280992
methyl 3-[[5-(furan-2-ylmethylamino)pyrazine-2-carbonyl]amino]benzoate
CID 109279589
N-(3-acetylphenyl)-5-(3-methylbutylamino)pyridine-2-carboxamide
CID 109195666
methyl 3-[(5-chloropyrazine-2-carbonyl)amino]benzoate
CID 103817046
methyl 3-[[5-(butan-2-ylamino)pyridine-2-carbonyl]amino]benzoate
CID 109181726
N-(2,6-diethylphenyl)-5-(3-methylbutylamino)pyrazine-2-carboxamide
CID 109287912
5-(3-acetylanilino)-N-(3-methylbutyl)pyrazine-2-carboxamide
CID 109287829
N-(3-acetylphenyl)-5-(2-phenylethylamino)pyrazine-2-carboxamide
CID 109283988
methyl 4-[[5-(propylamino)pyrazine-2-carbonyl]amino]benzoate
CID 109271104
methyl 3-[[5-(4-chloro-2-methylanilino)pyrazine-2-carbonyl]amino]benzoate
CID 109293109
5-(3-methylbutylamino)-N-(2-methylphenyl)pyrazine-2-carboxamide
CID 109287893

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(3-methylbutylamino)pyrazine-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[5-(3-methylbutylamino)pyrazine-2-carbonyl]amino]benzoate (CID 109287950) is methyl 3-[[5-(3-methylbutylamino)pyrazine-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[5-(3-methylbutylamino)pyrazine-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[5-(3-methylbutylamino)pyrazine-2-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2cnc(NCCC(C)C)cn2)c1.
What is the InChIKey of methyl 3-[[5-(3-methylbutylamino)pyrazine-2-carbonyl]amino]benzoate?
The InChIKey is WYGNPNPYXNTHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-12(2)7-8-19-16-11-20-15(10-21-16)17(23)22-14-6-4-5-13(9-14)18(24)25-3/h4-6,9-12H,7-8H2,1-3H3,(H,19,21)(H,22,23).
What are the key properties of methyl 3-[[5-(3-methylbutylamino)pyrazine-2-carbonyl]amino]benzoate?
methyl 3-[[5-(3-methylbutylamino)pyrazine-2-carbonyl]amino]benzoate has a molecular weight of 342.40 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(3-methylbutylamino)pyrazine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 109287950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).