ethyl 2-[3-[[(2S)-1-amino-3-phenylpropan-2-yl]amino]-6-chloro-2-oxopyrazin-1-yl]acetate

C17H21ClN4O3 — CID 58619021

IUPACethyl 2-[3-[[(2S)-1-amino-3-phenylpropan-2-yl]amino]-6-chloro-2-oxopyrazin-1-yl]acetate
SMILESCCOC(=O)Cn1c(Cl)cnc(N[C@H](CN)Cc2ccccc2)c1=O
InChIInChI=1S/C17H21ClN4O3/c1-2-25-15(23)11-22-14(18)10-20-16(17(22)24)21-13(9-19)8-12-6-4-3-5-7-12/h3-7,10,13H,2,8-9,11,19H2,1H3,(H,20,21)/t13-/m0/s1
InChIKeyYFLDHTCOIKMHGH-ZDUSSCGKSA-N
MW364.83 g/mol
LogP1.44
Rot. Bonds8

About ethyl 2-[3-[[(2S)-1-amino-3-phenylpropan-2-yl]amino]-6-chloro-2-oxopyrazin-1-yl]acetate

ethyl 2-[3-[[(2S)-1-amino-3-phenylpropan-2-yl]amino]-6-chloro-2-oxopyrazin-1-yl]acetate (PubChem CID 58619021) has the molecular formula C17H21ClN4O3 and a molecular weight of 364.83 g/mol. Its IUPAC name is ethyl 2-[3-[[(2S)-1-amino-3-phenylpropan-2-yl]amino]-6-chloro-2-oxopyrazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[[(2S)-1-amino-3-phenylpropan-2-yl]amino]-6-chloro-2-oxopyrazin-1-yl]acetate
PubChem CID58619021
Molecular FormulaC17H21ClN4O3
Molecular Weight364.83 g/mol
Exact Mass364.13
IUPAC Nameethyl 2-[3-[[(2S)-1-amino-3-phenylpropan-2-yl]amino]-6-chloro-2-oxopyrazin-1-yl]acetate
SMILESCCOC(=O)Cn1c(Cl)cnc(N[C@H](CN)Cc2ccccc2)c1=O
InChIInChI=1S/C17H21ClN4O3/c1-2-25-15(23)11-22-14(18)10-20-16(17(22)24)21-13(9-19)8-12-6-4-3-5-7-12/h3-7,10,13H,2,8-9,11,19H2,1H3,(H,20,21)/t13-/m0/s1
InChIKeyYFLDHTCOIKMHGH-ZDUSSCGKSA-N
XLogP1.44
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[3-[[(2S)-1-amino-3-phenylpropan-2-yl]amino]-6-chloro-2-oxopyrazin-1-yl]acetate with MolForge

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Related Compounds

2-[6-chloro-3-[[1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-2-oxopyrazin-1-yl]acetic acid
CID 70037654
ethyl 2-[3-[aminomethyl(2-phenylethyl)amino]-6-chloro-2-oxopyrazin-1-yl]acetate
CID 70037755
prop-2-enyl N-[2-[[5-chloro-4-[2-[(5-chloro-2-prop-2-enoxyphenyl)methylamino]-2-oxoethyl]-3-oxopyrazin-2-yl]amino]-3-phenylpropyl]carbamate
CID 70038511
benzyl 2-[3-chloro-2-methyl-6-oxo-5-(1-phenylethylamino)pyrazin-1-yl]acetate
CID 57241169
3-[(1-amino-3-phenylpropan-2-yl)amino]-1-cyclopropylpyrazin-2-one
CID 63759970
benzyl 2-[5-chloro-3-(ethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetate
CID 11143781
2-N-(3,5-difluoro-2-pyridinyl)-3-phenylpropane-1,2-diamine
CID 112676639
3-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1-methylpyrazin-2-one
CID 63260482
benzyl 2-(3,5-dichloro-2-methyl-6-oxopyrazin-1-yl)acetate
CID 10663926
ethyl 2-(3-chloro-6-methyl-2-oxopyrazin-1-yl)acetate;phosphoryl trichloride
CID 158383302
4-[(1-amino-3-phenylpropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 137008406
benzyl 2-[3-chloro-5-[[1-(dimethylamino)-2-phenylpropyl]amino]-2-methyl-6-oxopyrazin-1-yl]acetate
CID 18470849

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[(2S)-1-amino-3-phenylpropan-2-yl]amino]-6-chloro-2-oxopyrazin-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[[(2S)-1-amino-3-phenylpropan-2-yl]amino]-6-chloro-2-oxopyrazin-1-yl]acetate (CID 58619021) is ethyl 2-[3-[[(2S)-1-amino-3-phenylpropan-2-yl]amino]-6-chloro-2-oxopyrazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[[(2S)-1-amino-3-phenylpropan-2-yl]amino]-6-chloro-2-oxopyrazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[[(2S)-1-amino-3-phenylpropan-2-yl]amino]-6-chloro-2-oxopyrazin-1-yl]acetate is CCOC(=O)Cn1c(Cl)cnc(N[C@H](CN)Cc2ccccc2)c1=O.
What is the InChIKey of ethyl 2-[3-[[(2S)-1-amino-3-phenylpropan-2-yl]amino]-6-chloro-2-oxopyrazin-1-yl]acetate?
The InChIKey is YFLDHTCOIKMHGH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21ClN4O3/c1-2-25-15(23)11-22-14(18)10-20-16(17(22)24)21-13(9-19)8-12-6-4-3-5-7-12/h3-7,10,13H,2,8-9,11,19H2,1H3,(H,20,21)/t13-/m0/s1.
What are the key properties of ethyl 2-[3-[[(2S)-1-amino-3-phenylpropan-2-yl]amino]-6-chloro-2-oxopyrazin-1-yl]acetate?
ethyl 2-[3-[[(2S)-1-amino-3-phenylpropan-2-yl]amino]-6-chloro-2-oxopyrazin-1-yl]acetate has a molecular weight of 364.83 g/mol, XLogP of 1.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[(2S)-1-amino-3-phenylpropan-2-yl]amino]-6-chloro-2-oxopyrazin-1-yl]acetate is sourced from PubChem (CID 58619021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).