tert-butyl 2-[5-tert-butyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoate

C20H31N5O4 — CID 140511700

IUPACtert-butyl 2-[5-tert-butyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoate
SMILESCCC(C(=O)OC(C)(C)C)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O
InChIInChI=1S/C20H31N5O4/c1-9-14(18(27)28-20(6,7)8)25-11-15(19(3,4)5)22-16(17(25)26)21-10-13-12(2)23-29-24-13/h11,14H,9-10H2,1-8H3,(H,21,22)
InChIKeyHSISILRXUIGKLQ-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.14
Rot. Bonds6

About tert-butyl 2-[5-tert-butyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoate

tert-butyl 2-[5-tert-butyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoate (PubChem CID 140511700) has the molecular formula C20H31N5O4 and a molecular weight of 405.50 g/mol. Its IUPAC name is tert-butyl 2-[5-tert-butyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoate.

Molecular Properties

Compound Nametert-butyl 2-[5-tert-butyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoate
PubChem CID140511700
Molecular FormulaC20H31N5O4
Molecular Weight405.50 g/mol
Exact Mass405.24
IUPAC Nametert-butyl 2-[5-tert-butyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoate
SMILESCCC(C(=O)OC(C)(C)C)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O
InChIInChI=1S/C20H31N5O4/c1-9-14(18(27)28-20(6,7)8)25-11-15(19(3,4)5)22-16(17(25)26)21-10-13-12(2)23-29-24-13/h11,14H,9-10H2,1-8H3,(H,21,22)
InChIKeyHSISILRXUIGKLQ-UHFFFAOYSA-N
XLogP3.14
TPSA112.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-tert-butyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoate?
The IUPAC name of tert-butyl 2-[5-tert-butyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoate (CID 140511700) is tert-butyl 2-[5-tert-butyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoate.
What is the SMILES notation for tert-butyl 2-[5-tert-butyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoate?
The canonical SMILES for tert-butyl 2-[5-tert-butyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoate is CCC(C(=O)OC(C)(C)C)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O.
What is the InChIKey of tert-butyl 2-[5-tert-butyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoate?
The InChIKey is HSISILRXUIGKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O4/c1-9-14(18(27)28-20(6,7)8)25-11-15(19(3,4)5)22-16(17(25)26)21-10-13-12(2)23-29-24-13/h11,14H,9-10H2,1-8H3,(H,21,22).
What are the key properties of tert-butyl 2-[5-tert-butyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoate?
tert-butyl 2-[5-tert-butyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoate has a molecular weight of 405.50 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-tert-butyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoate is sourced from PubChem (CID 140511700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).