benzyl pyrrolidine-1-carboxylate;5-bromo-3,6-diethylpyrazin-2-amine

C20H27BrN4O2 — CID 142247225

IUPACbenzyl pyrrolidine-1-carboxylate;5-bromo-3,6-diethylpyrazin-2-amine
SMILESCCc1nc(Br)c(CC)nc1N.O=C(OCc1ccccc1)N1CCCC1
InChIInChI=1S/C12H15NO2.C8H12BrN3/c14-12(13-8-4-5-9-13)15-10-11-6-2-1-3-7-11;1-3-5-7(9)11-6(4-2)8(10)12-5/h1-3,6-7H,4-5,8-10H2;3-4H2,1-2H3,(H2,10,12)
InChIKeyCQGBCQYMUDMGDV-UHFFFAOYSA-N
MW435.37 g/mol
LogP4.37
Rot. Bonds4

About benzyl pyrrolidine-1-carboxylate;5-bromo-3,6-diethylpyrazin-2-amine

benzyl pyrrolidine-1-carboxylate;5-bromo-3,6-diethylpyrazin-2-amine (PubChem CID 142247225) has the molecular formula C20H27BrN4O2 and a molecular weight of 435.37 g/mol. Its IUPAC name is benzyl pyrrolidine-1-carboxylate;5-bromo-3,6-diethylpyrazin-2-amine.

Molecular Properties

Compound Namebenzyl pyrrolidine-1-carboxylate;5-bromo-3,6-diethylpyrazin-2-amine
PubChem CID142247225
Molecular FormulaC20H27BrN4O2
Molecular Weight435.37 g/mol
Exact Mass434.13
IUPAC Namebenzyl pyrrolidine-1-carboxylate;5-bromo-3,6-diethylpyrazin-2-amine
SMILESCCc1nc(Br)c(CC)nc1N.O=C(OCc1ccccc1)N1CCCC1
InChIInChI=1S/C12H15NO2.C8H12BrN3/c14-12(13-8-4-5-9-13)15-10-11-6-2-1-3-7-11;1-3-5-7(9)11-6(4-2)8(10)12-5/h1-3,6-7H,4-5,8-10H2;3-4H2,1-2H3,(H2,10,12)
InChIKeyCQGBCQYMUDMGDV-UHFFFAOYSA-N
XLogP4.37
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.37
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl pyrrolidine-1-carboxylate;5-bromo-3,6-diethylpyrazin-2-amine?
The IUPAC name of benzyl pyrrolidine-1-carboxylate;5-bromo-3,6-diethylpyrazin-2-amine (CID 142247225) is benzyl pyrrolidine-1-carboxylate;5-bromo-3,6-diethylpyrazin-2-amine.
What is the SMILES notation for benzyl pyrrolidine-1-carboxylate;5-bromo-3,6-diethylpyrazin-2-amine?
The canonical SMILES for benzyl pyrrolidine-1-carboxylate;5-bromo-3,6-diethylpyrazin-2-amine is CCc1nc(Br)c(CC)nc1N.O=C(OCc1ccccc1)N1CCCC1.
What is the InChIKey of benzyl pyrrolidine-1-carboxylate;5-bromo-3,6-diethylpyrazin-2-amine?
The InChIKey is CQGBCQYMUDMGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2.C8H12BrN3/c14-12(13-8-4-5-9-13)15-10-11-6-2-1-3-7-11;1-3-5-7(9)11-6(4-2)8(10)12-5/h1-3,6-7H,4-5,8-10H2;3-4H2,1-2H3,(H2,10,12).
What are the key properties of benzyl pyrrolidine-1-carboxylate;5-bromo-3,6-diethylpyrazin-2-amine?
benzyl pyrrolidine-1-carboxylate;5-bromo-3,6-diethylpyrazin-2-amine has a molecular weight of 435.37 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl pyrrolidine-1-carboxylate;5-bromo-3,6-diethylpyrazin-2-amine is sourced from PubChem (CID 142247225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).