methyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]prop-2-enoate

C21H19N3O2 — CID 130356647

IUPACmethyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]prop-2-enoate
SMILESC=C(Nc1ncc(-c2ccccc2)nc1Cc1ccccc1)C(=O)OC
InChIInChI=1S/C21H19N3O2/c1-15(21(25)26-2)23-20-18(13-16-9-5-3-6-10-16)24-19(14-22-20)17-11-7-4-8-12-17/h3-12,14H,1,13H2,2H3,(H,22,23)
InChIKeyVJYQUNJATWKREQ-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.83
Rot. Bonds6

About methyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]prop-2-enoate

methyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]prop-2-enoate (PubChem CID 130356647) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is methyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]prop-2-enoate
PubChem CID130356647
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Namemethyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]prop-2-enoate
SMILESC=C(Nc1ncc(-c2ccccc2)nc1Cc1ccccc1)C(=O)OC
InChIInChI=1S/C21H19N3O2/c1-15(21(25)26-2)23-20-18(13-16-9-5-3-6-10-16)24-19(14-22-20)17-11-7-4-8-12-17/h3-12,14H,1,13H2,2H3,(H,22,23)
InChIKeyVJYQUNJATWKREQ-UHFFFAOYSA-N
XLogP3.83
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-benzyl-5-phenylpyrazin-2-yl)acetamide
CID 10851965
N-(3-benzyl-5-phenylpyrazin-2-yl)-2-methylbutanamide
CID 123843502
1-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-1-diethoxyphosphorylpropan-2-one
CID 130318386
N-[3-benzyl-5-(4-methylphenyl)pyrazin-2-yl]octanamide
CID 101152388
N-[3-benzyl-5-(4-methylphenyl)pyrazin-2-yl]-2-(4-methoxyphenyl)acetamide;dichloromethane;tribromoborane
CID 123158666
N-[3-benzyl-5-(4-fluorophenyl)pyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 123596741
2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(3-methylphenyl)propanoic acid
CID 135364460
ethyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(2-fluorophenyl)propanoate
CID 135364839
ethyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(3-fluorophenyl)propanoate
CID 135364802
ethyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-cyclopentylpropanoate
CID 135364945
2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-phenylpropanoic acid
CID 135364521
ethyl (2S)-2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-phenylpropanoate
CID 142461565

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]prop-2-enoate?
The IUPAC name of methyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]prop-2-enoate (CID 130356647) is methyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]prop-2-enoate.
What is the SMILES notation for methyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]prop-2-enoate?
The canonical SMILES for methyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]prop-2-enoate is C=C(Nc1ncc(-c2ccccc2)nc1Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]prop-2-enoate?
The InChIKey is VJYQUNJATWKREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-15(21(25)26-2)23-20-18(13-16-9-5-3-6-10-16)24-19(14-22-20)17-11-7-4-8-12-17/h3-12,14H,1,13H2,2H3,(H,22,23).
What are the key properties of methyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]prop-2-enoate?
methyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]prop-2-enoate has a molecular weight of 345.40 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]prop-2-enoate is sourced from PubChem (CID 130356647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).