1-tert-butyl-3-[3-(propan-2-ylamino)propoxy]pyrazin-2-one

C14H25N3O2 — CID 55156239

IUPAC1-tert-butyl-3-[3-(propan-2-ylamino)propoxy]pyrazin-2-one
SMILESCC(C)NCCCOc1nccn(C(C)(C)C)c1=O
InChIInChI=1S/C14H25N3O2/c1-11(2)15-7-6-10-19-12-13(18)17(9-8-16-12)14(3,4)5/h8-9,11,15H,6-7,10H2,1-5H3
InChIKeyCWVOYWGGRVGPEJ-UHFFFAOYSA-N
MW267.37 g/mol
LogP1.77
Rot. Bonds6

About 1-tert-butyl-3-[3-(propan-2-ylamino)propoxy]pyrazin-2-one

1-tert-butyl-3-[3-(propan-2-ylamino)propoxy]pyrazin-2-one (PubChem CID 55156239) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is 1-tert-butyl-3-[3-(propan-2-ylamino)propoxy]pyrazin-2-one.

Molecular Properties

Compound Name1-tert-butyl-3-[3-(propan-2-ylamino)propoxy]pyrazin-2-one
PubChem CID55156239
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Name1-tert-butyl-3-[3-(propan-2-ylamino)propoxy]pyrazin-2-one
SMILESCC(C)NCCCOc1nccn(C(C)(C)C)c1=O
InChIInChI=1S/C14H25N3O2/c1-11(2)15-7-6-10-19-12-13(18)17(9-8-16-12)14(3,4)5/h8-9,11,15H,6-7,10H2,1-5H3
InChIKeyCWVOYWGGRVGPEJ-UHFFFAOYSA-N
XLogP1.77
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-tert-butyl-3-[3-(propan-2-ylamino)propoxy]pyrazin-2-one?
The IUPAC name of 1-tert-butyl-3-[3-(propan-2-ylamino)propoxy]pyrazin-2-one (CID 55156239) is 1-tert-butyl-3-[3-(propan-2-ylamino)propoxy]pyrazin-2-one.
What is the SMILES notation for 1-tert-butyl-3-[3-(propan-2-ylamino)propoxy]pyrazin-2-one?
The canonical SMILES for 1-tert-butyl-3-[3-(propan-2-ylamino)propoxy]pyrazin-2-one is CC(C)NCCCOc1nccn(C(C)(C)C)c1=O.
What is the InChIKey of 1-tert-butyl-3-[3-(propan-2-ylamino)propoxy]pyrazin-2-one?
The InChIKey is CWVOYWGGRVGPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2/c1-11(2)15-7-6-10-19-12-13(18)17(9-8-16-12)14(3,4)5/h8-9,11,15H,6-7,10H2,1-5H3.
What are the key properties of 1-tert-butyl-3-[3-(propan-2-ylamino)propoxy]pyrazin-2-one?
1-tert-butyl-3-[3-(propan-2-ylamino)propoxy]pyrazin-2-one has a molecular weight of 267.37 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[3-(propan-2-ylamino)propoxy]pyrazin-2-one is sourced from PubChem (CID 55156239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).