ethyl 2-[3-[aminomethyl(2-phenylethyl)amino]-6-chloro-2-oxopyrazin-1-yl]acetate

C17H21ClN4O3 — CID 70037755

IUPACethyl 2-[3-[aminomethyl(2-phenylethyl)amino]-6-chloro-2-oxopyrazin-1-yl]acetate
SMILESCCOC(=O)Cn1c(Cl)cnc(N(CN)CCc2ccccc2)c1=O
InChIInChI=1S/C17H21ClN4O3/c1-2-25-15(23)11-22-14(18)10-20-16(17(22)24)21(12-19)9-8-13-6-4-3-5-7-13/h3-7,10H,2,8-9,11-12,19H2,1H3
InChIKeyXOIZMEIKVHDFTR-UHFFFAOYSA-N
MW364.83 g/mol
LogP1.43
Rot. Bonds8

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

ethyl 2-[3-[aminomethyl(2-phenylethyl)amino]-6-chloro-2-oxopyrazin-1-yl]acetate (PubChem CID 70037755) has the molecular formula C17H21ClN4O3 and a molecular weight of 364.83 g/mol. Its IUPAC name is ethyl 2-[3-[aminomethyl(2-phenylethyl)amino]-6-chloro-2-oxopyrazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[aminomethyl(2-phenylethyl)amino]-6-chloro-2-oxopyrazin-1-yl]acetate
PubChem CID70037755
Molecular FormulaC17H21ClN4O3
Molecular Weight364.83 g/mol
Exact Mass364.13
IUPAC Nameethyl 2-[3-[aminomethyl(2-phenylethyl)amino]-6-chloro-2-oxopyrazin-1-yl]acetate
SMILESCCOC(=O)Cn1c(Cl)cnc(N(CN)CCc2ccccc2)c1=O
InChIInChI=1S/C17H21ClN4O3/c1-2-25-15(23)11-22-14(18)10-20-16(17(22)24)21(12-19)9-8-13-6-4-3-5-7-13/h3-7,10H,2,8-9,11-12,19H2,1H3
InChIKeyXOIZMEIKVHDFTR-UHFFFAOYSA-N
XLogP1.43
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[6-chloro-3-[(dimethylamino)methyl-(2-phenylethyl)amino]-2-oxopyrazin-1-yl]acetic acid
CID 22185116
ethyl 2-[3-[[(2S)-1-amino-3-phenylpropan-2-yl]amino]-6-chloro-2-oxopyrazin-1-yl]acetate
CID 58619021
ethyl 2-[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl-[(3R,4S)-4-pyridin-2-ylpyrrolidin-3-yl]amino]-2-oxopyrazin-1-yl]acetate
CID 70097739
CID 170789185
CID 170789185
ethyl 2-(2,5-dimethylpyrrol-1-yl)acetate
CID 12894114
benzyl 2-(3,5-dichloro-2-methyl-6-oxopyrazin-1-yl)acetate
CID 10663926
ethyl 3-[2-phenylethyl(propanoyl)amino]propanoate
CID 20621418
ethyl 2-[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]acetate
CID 23794369
ethyl 2-(3-chloro-6-methyl-2-oxopyrazin-1-yl)acetate;phosphoryl trichloride
CID 158383302
ethyl 2-(4-chloro-6-oxo-5-phenylpyridazin-1-yl)acetate
CID 162727287
ethyl 2-phenylacetate;hydrate
CID 141257001
ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[aminomethyl(2-phenylethyl)amino]-6-chloro-2-oxopyrazin-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[aminomethyl(2-phenylethyl)amino]-6-chloro-2-oxopyrazin-1-yl]acetate (CID 70037755) is ethyl 2-[3-[aminomethyl(2-phenylethyl)amino]-6-chloro-2-oxopyrazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[aminomethyl(2-phenylethyl)amino]-6-chloro-2-oxopyrazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[aminomethyl(2-phenylethyl)amino]-6-chloro-2-oxopyrazin-1-yl]acetate is CCOC(=O)Cn1c(Cl)cnc(N(CN)CCc2ccccc2)c1=O.
What is the InChIKey of ethyl 2-[3-[aminomethyl(2-phenylethyl)amino]-6-chloro-2-oxopyrazin-1-yl]acetate?
The InChIKey is XOIZMEIKVHDFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O3/c1-2-25-15(23)11-22-14(18)10-20-16(17(22)24)21(12-19)9-8-13-6-4-3-5-7-13/h3-7,10H,2,8-9,11-12,19H2,1H3.
What are the key properties of ethyl 2-[3-[aminomethyl(2-phenylethyl)amino]-6-chloro-2-oxopyrazin-1-yl]acetate?
ethyl 2-[3-[aminomethyl(2-phenylethyl)amino]-6-chloro-2-oxopyrazin-1-yl]acetate has a molecular weight of 364.83 g/mol, XLogP of 1.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[aminomethyl(2-phenylethyl)amino]-6-chloro-2-oxopyrazin-1-yl]acetate is sourced from PubChem (CID 70037755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).