methyl 4-[[5-(1-phenylethylamino)pyrazine-2-carbonyl]amino]benzoate

C21H20N4O3 — CID 109280993

IUPACmethyl 4-[[5-(1-phenylethylamino)pyrazine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cnc(NC(C)c3ccccc3)cn2)cc1
InChIInChI=1S/C21H20N4O3/c1-14(15-6-4-3-5-7-15)24-19-13-22-18(12-23-19)20(26)25-17-10-8-16(9-11-17)21(27)28-2/h3-14H,1-2H3,(H,23,24)(H,25,26)
InChIKeyQGHWIKREMCAXHM-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.69
Rot. Bonds6

About methyl 4-[[5-(1-phenylethylamino)pyrazine-2-carbonyl]amino]benzoate

methyl 4-[[5-(1-phenylethylamino)pyrazine-2-carbonyl]amino]benzoate (PubChem CID 109280993) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is methyl 4-[[5-(1-phenylethylamino)pyrazine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-(1-phenylethylamino)pyrazine-2-carbonyl]amino]benzoate
PubChem CID109280993
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Namemethyl 4-[[5-(1-phenylethylamino)pyrazine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cnc(NC(C)c3ccccc3)cn2)cc1
InChIInChI=1S/C21H20N4O3/c1-14(15-6-4-3-5-7-15)24-19-13-22-18(12-23-19)20(26)25-17-10-8-16(9-11-17)21(27)28-2/h3-14H,1-2H3,(H,23,24)(H,25,26)
InChIKeyQGHWIKREMCAXHM-UHFFFAOYSA-N
XLogP3.69
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[5-(1-phenylethylamino)pyrazine-2-carbonyl]amino]benzoate
CID 109280992
N-(4-cyanophenyl)-5-(1-phenylethylamino)pyrazine-2-carboxamide
CID 109281016
methyl 2-[[5-(1-phenylethylamino)pyrazine-2-carbonyl]amino]benzoate
CID 109280991
methyl 4-[[5-(tert-butylamino)pyrazine-2-carbonyl]amino]benzoate
CID 109287411
methyl 4-(1-phenylethylamino)benzoate
CID 43217232
N-(4-chlorophenyl)-6-(1-phenylethylamino)pyridine-3-carboxamide
CID 109156139
5-(1-phenylethylamino)-N-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
CID 109280985
ethyl 4-[[5-(propan-2-ylamino)pyrazine-2-carbonyl]amino]benzoate
CID 109271524
methyl 4-[[5-(2-ethylanilino)pyrazine-2-carbonyl]amino]benzoate
CID 109291565
methyl 4-[[5-(propylamino)pyrazine-2-carbonyl]amino]benzoate
CID 109271104
methyl 4-[[5-(4-methoxyanilino)pyrazine-2-carbonyl]amino]benzoate
CID 109293630
methyl 4-[[5-(pyridin-2-ylmethylamino)pyrazine-2-carbonyl]amino]benzoate
CID 109283169

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(1-phenylethylamino)pyrazine-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[5-(1-phenylethylamino)pyrazine-2-carbonyl]amino]benzoate (CID 109280993) is methyl 4-[[5-(1-phenylethylamino)pyrazine-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[5-(1-phenylethylamino)pyrazine-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[5-(1-phenylethylamino)pyrazine-2-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2cnc(NC(C)c3ccccc3)cn2)cc1.
What is the InChIKey of methyl 4-[[5-(1-phenylethylamino)pyrazine-2-carbonyl]amino]benzoate?
The InChIKey is QGHWIKREMCAXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-14(15-6-4-3-5-7-15)24-19-13-22-18(12-23-19)20(26)25-17-10-8-16(9-11-17)21(27)28-2/h3-14H,1-2H3,(H,23,24)(H,25,26).
What are the key properties of methyl 4-[[5-(1-phenylethylamino)pyrazine-2-carbonyl]amino]benzoate?
methyl 4-[[5-(1-phenylethylamino)pyrazine-2-carbonyl]amino]benzoate has a molecular weight of 376.42 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(1-phenylethylamino)pyrazine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 109280993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).