methyl 2-[(4-benzyl-6-chloro-3-oxopyrazin-2-yl)amino]-3-phenylpropanoate

C21H20ClN3O3 — CID 16752125

IUPACmethyl 2-[(4-benzyl-6-chloro-3-oxopyrazin-2-yl)amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)Nc1nc(Cl)cn(Cc2ccccc2)c1=O
InChIInChI=1S/C21H20ClN3O3/c1-28-21(27)17(12-15-8-4-2-5-9-15)23-19-20(26)25(14-18(22)24-19)13-16-10-6-3-7-11-16/h2-11,14,17H,12-13H2,1H3,(H,23,24)
InChIKeySDOSAQDXRUKRIK-UHFFFAOYSA-N
MW397.86 g/mol
LogP3.14
Rot. Bonds7

About methyl 2-[(4-benzyl-6-chloro-3-oxopyrazin-2-yl)amino]-3-phenylpropanoate

methyl 2-[(4-benzyl-6-chloro-3-oxopyrazin-2-yl)amino]-3-phenylpropanoate (PubChem CID 16752125) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is methyl 2-[(4-benzyl-6-chloro-3-oxopyrazin-2-yl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(4-benzyl-6-chloro-3-oxopyrazin-2-yl)amino]-3-phenylpropanoate
PubChem CID16752125
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Namemethyl 2-[(4-benzyl-6-chloro-3-oxopyrazin-2-yl)amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)Nc1nc(Cl)cn(Cc2ccccc2)c1=O
InChIInChI=1S/C21H20ClN3O3/c1-28-21(27)17(12-15-8-4-2-5-9-15)23-19-20(26)25(14-18(22)24-19)13-16-10-6-3-7-11-16/h2-11,14,17H,12-13H2,1H3,(H,23,24)
InChIKeySDOSAQDXRUKRIK-UHFFFAOYSA-N
XLogP3.14
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-benzyl-6-chloro-3-oxopyrazin-2-yl)amino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[(4-benzyl-6-chloro-3-oxopyrazin-2-yl)amino]-3-phenylpropanoate (CID 16752125) is methyl 2-[(4-benzyl-6-chloro-3-oxopyrazin-2-yl)amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[(4-benzyl-6-chloro-3-oxopyrazin-2-yl)amino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[(4-benzyl-6-chloro-3-oxopyrazin-2-yl)amino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)Nc1nc(Cl)cn(Cc2ccccc2)c1=O.
What is the InChIKey of methyl 2-[(4-benzyl-6-chloro-3-oxopyrazin-2-yl)amino]-3-phenylpropanoate?
The InChIKey is SDOSAQDXRUKRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c1-28-21(27)17(12-15-8-4-2-5-9-15)23-19-20(26)25(14-18(22)24-19)13-16-10-6-3-7-11-16/h2-11,14,17H,12-13H2,1H3,(H,23,24).
What are the key properties of methyl 2-[(4-benzyl-6-chloro-3-oxopyrazin-2-yl)amino]-3-phenylpropanoate?
methyl 2-[(4-benzyl-6-chloro-3-oxopyrazin-2-yl)amino]-3-phenylpropanoate has a molecular weight of 397.86 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-benzyl-6-chloro-3-oxopyrazin-2-yl)amino]-3-phenylpropanoate is sourced from PubChem (CID 16752125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).