tert-butyl 6-[1,3-diamino-1-(3-chloro-4-fluorophenyl)-3-oxoprop-1-en-2-yl]-2-(2-methoxyethyl)-3,5-dihydro-2H-pyrazine-4-carboxylate

C21H28ClFN4O4 — CID 163545586

IUPACtert-butyl 6-[1,3-diamino-1-(3-chloro-4-fluorophenyl)-3-oxoprop-1-en-2-yl]-2-(2-methoxyethyl)-3,5-dihydro-2H-pyrazine-4-carboxylate
SMILESCOCCC1CN(C(=O)OC(C)(C)C)CC(C(C(N)=O)=C(N)c2ccc(F)c(Cl)c2)=N1
InChIInChI=1S/C21H28ClFN4O4/c1-21(2,3)31-20(29)27-10-13(7-8-30-4)26-16(11-27)17(19(25)28)18(24)12-5-6-15(23)14(22)9-12/h5-6,9,13H,7-8,10-11,24H2,1-4H3,(H2,25,28)
InChIKeyGTSPZPGNDKTLGS-UHFFFAOYSA-N
MW454.93 g/mol
LogP2.73
Rot. Bonds6

About tert-butyl 6-[1,3-diamino-1-(3-chloro-4-fluorophenyl)-3-oxoprop-1-en-2-yl]-2-(2-methoxyethyl)-3,5-dihydro-2H-pyrazine-4-carboxylate

tert-butyl 6-[1,3-diamino-1-(3-chloro-4-fluorophenyl)-3-oxoprop-1-en-2-yl]-2-(2-methoxyethyl)-3,5-dihydro-2H-pyrazine-4-carboxylate (PubChem CID 163545586) has the molecular formula C21H28ClFN4O4 and a molecular weight of 454.93 g/mol. Its IUPAC name is tert-butyl 6-[1,3-diamino-1-(3-chloro-4-fluorophenyl)-3-oxoprop-1-en-2-yl]-2-(2-methoxyethyl)-3,5-dihydro-2H-pyrazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[1,3-diamino-1-(3-chloro-4-fluorophenyl)-3-oxoprop-1-en-2-yl]-2-(2-methoxyethyl)-3,5-dihydro-2H-pyrazine-4-carboxylate
PubChem CID163545586
Molecular FormulaC21H28ClFN4O4
Molecular Weight454.93 g/mol
Exact Mass454.18
IUPAC Nametert-butyl 6-[1,3-diamino-1-(3-chloro-4-fluorophenyl)-3-oxoprop-1-en-2-yl]-2-(2-methoxyethyl)-3,5-dihydro-2H-pyrazine-4-carboxylate
SMILESCOCCC1CN(C(=O)OC(C)(C)C)CC(C(C(N)=O)=C(N)c2ccc(F)c(Cl)c2)=N1
InChIInChI=1S/C21H28ClFN4O4/c1-21(2,3)31-20(29)27-10-13(7-8-30-4)26-16(11-27)17(19(25)28)18(24)12-5-6-15(23)14(22)9-12/h5-6,9,13H,7-8,10-11,24H2,1-4H3,(H2,25,28)
InChIKeyGTSPZPGNDKTLGS-UHFFFAOYSA-N
XLogP2.73
TPSA120.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.93
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[1,3-diamino-1-(3-chloro-4-fluorophenyl)-3-oxoprop-1-en-2-yl]-2-(2-methoxyethyl)-3,5-dihydro-2H-pyrazine-4-carboxylate?
The IUPAC name of tert-butyl 6-[1,3-diamino-1-(3-chloro-4-fluorophenyl)-3-oxoprop-1-en-2-yl]-2-(2-methoxyethyl)-3,5-dihydro-2H-pyrazine-4-carboxylate (CID 163545586) is tert-butyl 6-[1,3-diamino-1-(3-chloro-4-fluorophenyl)-3-oxoprop-1-en-2-yl]-2-(2-methoxyethyl)-3,5-dihydro-2H-pyrazine-4-carboxylate.
What is the SMILES notation for tert-butyl 6-[1,3-diamino-1-(3-chloro-4-fluorophenyl)-3-oxoprop-1-en-2-yl]-2-(2-methoxyethyl)-3,5-dihydro-2H-pyrazine-4-carboxylate?
The canonical SMILES for tert-butyl 6-[1,3-diamino-1-(3-chloro-4-fluorophenyl)-3-oxoprop-1-en-2-yl]-2-(2-methoxyethyl)-3,5-dihydro-2H-pyrazine-4-carboxylate is COCCC1CN(C(=O)OC(C)(C)C)CC(C(C(N)=O)=C(N)c2ccc(F)c(Cl)c2)=N1.
What is the InChIKey of tert-butyl 6-[1,3-diamino-1-(3-chloro-4-fluorophenyl)-3-oxoprop-1-en-2-yl]-2-(2-methoxyethyl)-3,5-dihydro-2H-pyrazine-4-carboxylate?
The InChIKey is GTSPZPGNDKTLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClFN4O4/c1-21(2,3)31-20(29)27-10-13(7-8-30-4)26-16(11-27)17(19(25)28)18(24)12-5-6-15(23)14(22)9-12/h5-6,9,13H,7-8,10-11,24H2,1-4H3,(H2,25,28).
What are the key properties of tert-butyl 6-[1,3-diamino-1-(3-chloro-4-fluorophenyl)-3-oxoprop-1-en-2-yl]-2-(2-methoxyethyl)-3,5-dihydro-2H-pyrazine-4-carboxylate?
tert-butyl 6-[1,3-diamino-1-(3-chloro-4-fluorophenyl)-3-oxoprop-1-en-2-yl]-2-(2-methoxyethyl)-3,5-dihydro-2H-pyrazine-4-carboxylate has a molecular weight of 454.93 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[1,3-diamino-1-(3-chloro-4-fluorophenyl)-3-oxoprop-1-en-2-yl]-2-(2-methoxyethyl)-3,5-dihydro-2H-pyrazine-4-carboxylate is sourced from PubChem (CID 163545586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).