methyl 3-[[5-(1-phenylethylamino)pyrazine-2-carbonyl]amino]benzoate

C21H20N4O3 — CID 109280992

IUPACmethyl 3-[[5-(1-phenylethylamino)pyrazine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cnc(NC(C)c3ccccc3)cn2)c1
InChIInChI=1S/C21H20N4O3/c1-14(15-7-4-3-5-8-15)24-19-13-22-18(12-23-19)20(26)25-17-10-6-9-16(11-17)21(27)28-2/h3-14H,1-2H3,(H,23,24)(H,25,26)
InChIKeyBVSIPKFNBAXJQE-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.69
Rot. Bonds6

About methyl 3-[[5-(1-phenylethylamino)pyrazine-2-carbonyl]amino]benzoate

methyl 3-[[5-(1-phenylethylamino)pyrazine-2-carbonyl]amino]benzoate (PubChem CID 109280992) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is methyl 3-[[5-(1-phenylethylamino)pyrazine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-(1-phenylethylamino)pyrazine-2-carbonyl]amino]benzoate
PubChem CID109280992
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Namemethyl 3-[[5-(1-phenylethylamino)pyrazine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cnc(NC(C)c3ccccc3)cn2)c1
InChIInChI=1S/C21H20N4O3/c1-14(15-7-4-3-5-8-15)24-19-13-22-18(12-23-19)20(26)25-17-10-6-9-16(11-17)21(27)28-2/h3-14H,1-2H3,(H,23,24)(H,25,26)
InChIKeyBVSIPKFNBAXJQE-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 4-[[5-(1-phenylethylamino)pyrazine-2-carbonyl]amino]benzoate
CID 109280993
5-(1-phenylethylamino)-N-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
CID 109280985
methyl 3-[[5-(3-methylbutylamino)pyrazine-2-carbonyl]amino]benzoate
CID 109287950
methyl 2-[[5-(1-phenylethylamino)pyrazine-2-carbonyl]amino]benzoate
CID 109280991
N-(3-acetylphenyl)-5-(propan-2-ylamino)pyrazine-2-carboxamide
CID 109271495
methyl 3-[(5-chloropyrazine-2-carbonyl)amino]benzoate
CID 103817046
methyl 3-[[6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzoate
CID 112859383
N-(4-cyanophenyl)-5-(1-phenylethylamino)pyrazine-2-carboxamide
CID 109281016
5-(3-acetylanilino)-N-(1-phenylethyl)pyrazine-2-carboxamide
CID 109280854
methyl 3-[[5-(4-chloro-2-methylanilino)pyrazine-2-carbonyl]amino]benzoate
CID 109293109
methyl 3-[[5-(butan-2-ylamino)pyridine-2-carbonyl]amino]benzoate
CID 109181726
N-(3-chlorophenyl)-6-(1-phenylethylamino)pyridine-3-carboxamide
CID 109156138

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(1-phenylethylamino)pyrazine-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[5-(1-phenylethylamino)pyrazine-2-carbonyl]amino]benzoate (CID 109280992) is methyl 3-[[5-(1-phenylethylamino)pyrazine-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[5-(1-phenylethylamino)pyrazine-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[5-(1-phenylethylamino)pyrazine-2-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2cnc(NC(C)c3ccccc3)cn2)c1.
What is the InChIKey of methyl 3-[[5-(1-phenylethylamino)pyrazine-2-carbonyl]amino]benzoate?
The InChIKey is BVSIPKFNBAXJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-14(15-7-4-3-5-8-15)24-19-13-22-18(12-23-19)20(26)25-17-10-6-9-16(11-17)21(27)28-2/h3-14H,1-2H3,(H,23,24)(H,25,26).
What are the key properties of methyl 3-[[5-(1-phenylethylamino)pyrazine-2-carbonyl]amino]benzoate?
methyl 3-[[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 3-[[5-(1-phenylethylamino)pyrazine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 109280992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).