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

C18H22N4O3 — CID 109288066

IUPACmethyl 3-[[5-(pentylcarbamoyl)pyrazin-2-yl]amino]benzoate
SMILESCCCCCNC(=O)c1cnc(Nc2cccc(C(=O)OC)c2)cn1
InChIInChI=1S/C18H22N4O3/c1-3-4-5-9-19-17(23)15-11-21-16(12-20-15)22-14-8-6-7-13(10-14)18(24)25-2/h6-8,10-12H,3-5,9H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyBYUZBBIBQOTIIG-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.93
Rot. Bonds8

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

methyl 3-[[5-(pentylcarbamoyl)pyrazin-2-yl]amino]benzoate (PubChem CID 109288066) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is methyl 3-[[5-(pentylcarbamoyl)pyrazin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-(pentylcarbamoyl)pyrazin-2-yl]amino]benzoate
PubChem CID109288066
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Namemethyl 3-[[5-(pentylcarbamoyl)pyrazin-2-yl]amino]benzoate
SMILESCCCCCNC(=O)c1cnc(Nc2cccc(C(=O)OC)c2)cn1
InChIInChI=1S/C18H22N4O3/c1-3-4-5-9-19-17(23)15-11-21-16(12-20-15)22-14-8-6-7-13(10-14)18(24)25-2/h6-8,10-12H,3-5,9H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyBYUZBBIBQOTIIG-UHFFFAOYSA-N
XLogP2.93
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.93
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 3-[[6-(butylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109340145
methyl 3-[[5-(pentylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109240080
methyl 3-[[5-(3-methoxypropylcarbamoyl)-2-pyridinyl]amino]benzoate
CID 109153389
methyl 3-[[5-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrazin-2-yl]amino]benzoate
CID 109285220
methyl 3-[[5-[benzyl(ethyl)carbamoyl]pyrazin-2-yl]amino]benzoate
CID 109282808
5-(3-acetylanilino)-N-(3-methylbutyl)pyrazine-2-carboxamide
CID 109287829
6-(3-acetylanilino)-N-pentylpyrimidine-4-carboxamide
CID 109354575
5-(2,3-dimethylanilino)-N-pentylpyrazine-2-carboxamide
CID 109288020
5-(4-bromo-3-methylanilino)-N-butylpyrazine-2-carboxamide
CID 109272503
methyl 3-[[6-(3-methoxypropylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate
CID 109365289
5-(2,4-dimethoxyanilino)-N-pentylpyrazine-2-carboxamide
CID 109288056
5-(3-acetylanilino)-N-[2-(3-chlorophenyl)ethyl]pyrazine-2-carboxamide
CID 109289139

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(pentylcarbamoyl)pyrazin-2-yl]amino]benzoate?
The IUPAC name of methyl 3-[[5-(pentylcarbamoyl)pyrazin-2-yl]amino]benzoate (CID 109288066) is methyl 3-[[5-(pentylcarbamoyl)pyrazin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[5-(pentylcarbamoyl)pyrazin-2-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[5-(pentylcarbamoyl)pyrazin-2-yl]amino]benzoate is CCCCCNC(=O)c1cnc(Nc2cccc(C(=O)OC)c2)cn1.
What is the InChIKey of methyl 3-[[5-(pentylcarbamoyl)pyrazin-2-yl]amino]benzoate?
The InChIKey is BYUZBBIBQOTIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-3-4-5-9-19-17(23)15-11-21-16(12-20-15)22-14-8-6-7-13(10-14)18(24)25-2/h6-8,10-12H,3-5,9H2,1-2H3,(H,19,23)(H,21,22).
What are the key properties of methyl 3-[[5-(pentylcarbamoyl)pyrazin-2-yl]amino]benzoate?
methyl 3-[[5-(pentylcarbamoyl)pyrazin-2-yl]amino]benzoate has a molecular weight of 342.40 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(pentylcarbamoyl)pyrazin-2-yl]amino]benzoate is sourced from PubChem (CID 109288066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).