tert-butyl N-[3-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]propyl]carbamate

C16H28N4O3 — CID 103888611

IUPACtert-butyl N-[3-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]propyl]carbamate
SMILESCC(C)Cn1ccnc(NCCCNC(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C16H28N4O3/c1-12(2)11-20-10-9-18-13(14(20)21)17-7-6-8-19-15(22)23-16(3,4)5/h9-10,12H,6-8,11H2,1-5H3,(H,17,18)(H,19,22)
InChIKeyLMJJKCNEBRIUJE-UHFFFAOYSA-N
MW324.43 g/mol
LogP2.23
Rot. Bonds7

About tert-butyl N-[3-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]propyl]carbamate

tert-butyl N-[3-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]propyl]carbamate (PubChem CID 103888611) has the molecular formula C16H28N4O3 and a molecular weight of 324.43 g/mol. Its IUPAC name is tert-butyl N-[3-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]propyl]carbamate
PubChem CID103888611
Molecular FormulaC16H28N4O3
Molecular Weight324.43 g/mol
Exact Mass324.22
IUPAC Nametert-butyl N-[3-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]propyl]carbamate
SMILESCC(C)Cn1ccnc(NCCCNC(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C16H28N4O3/c1-12(2)11-20-10-9-18-13(14(20)21)17-7-6-8-19-15(22)23-16(3,4)5/h9-10,12H,6-8,11H2,1-5H3,(H,17,18)(H,19,22)
InChIKeyLMJJKCNEBRIUJE-UHFFFAOYSA-N
XLogP2.23
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]propyl]carbamate (CID 103888611) is tert-butyl N-[3-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]propyl]carbamate is CC(C)Cn1ccnc(NCCCNC(=O)OC(C)(C)C)c1=O.
What is the InChIKey of tert-butyl N-[3-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]propyl]carbamate?
The InChIKey is LMJJKCNEBRIUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O3/c1-12(2)11-20-10-9-18-13(14(20)21)17-7-6-8-19-15(22)23-16(3,4)5/h9-10,12H,6-8,11H2,1-5H3,(H,17,18)(H,19,22).
What are the key properties of tert-butyl N-[3-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]propyl]carbamate?
tert-butyl N-[3-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]propyl]carbamate has a molecular weight of 324.43 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]propyl]carbamate is sourced from PubChem (CID 103888611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).