ethyl 5-amino-6-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazine-2-carboxylate

C18H20FN3O4 — CID 118045523

IUPACethyl 5-amino-6-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cnc(N)c(-c2ccc(C(=O)OC(C)(C)C)c(F)c2)n1
InChIInChI=1S/C18H20FN3O4/c1-5-25-17(24)13-9-21-15(20)14(22-13)10-6-7-11(12(19)8-10)16(23)26-18(2,3)4/h6-9H,5H2,1-4H3,(H2,20,21)
InChIKeySIDFMCOSWSCNHS-UHFFFAOYSA-N
MW361.37 g/mol
LogP3.00
Rot. Bonds4

About ethyl 5-amino-6-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazine-2-carboxylate

ethyl 5-amino-6-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazine-2-carboxylate (PubChem CID 118045523) has the molecular formula C18H20FN3O4 and a molecular weight of 361.37 g/mol. Its IUPAC name is ethyl 5-amino-6-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-6-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazine-2-carboxylate
PubChem CID118045523
Molecular FormulaC18H20FN3O4
Molecular Weight361.37 g/mol
Exact Mass361.14
IUPAC Nameethyl 5-amino-6-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cnc(N)c(-c2ccc(C(=O)OC(C)(C)C)c(F)c2)n1
InChIInChI=1S/C18H20FN3O4/c1-5-25-17(24)13-9-21-15(20)14(22-13)10-6-7-11(12(19)8-10)16(23)26-18(2,3)4/h6-9H,5H2,1-4H3,(H2,20,21)
InChIKeySIDFMCOSWSCNHS-UHFFFAOYSA-N
XLogP3.00
TPSA104.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-6-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazine-2-carboxylate?
The IUPAC name of ethyl 5-amino-6-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazine-2-carboxylate (CID 118045523) is ethyl 5-amino-6-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazine-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-6-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazine-2-carboxylate?
The canonical SMILES for ethyl 5-amino-6-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazine-2-carboxylate is CCOC(=O)c1cnc(N)c(-c2ccc(C(=O)OC(C)(C)C)c(F)c2)n1.
What is the InChIKey of ethyl 5-amino-6-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazine-2-carboxylate?
The InChIKey is SIDFMCOSWSCNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O4/c1-5-25-17(24)13-9-21-15(20)14(22-13)10-6-7-11(12(19)8-10)16(23)26-18(2,3)4/h6-9H,5H2,1-4H3,(H2,20,21).
What are the key properties of ethyl 5-amino-6-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazine-2-carboxylate?
ethyl 5-amino-6-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazine-2-carboxylate has a molecular weight of 361.37 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-6-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazine-2-carboxylate is sourced from PubChem (CID 118045523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).