3-(2-amino-5-chlorophenoxy)-1-tert-butylpyrazin-2-one

C14H16ClN3O2 — CID 62927261

IUPAC3-(2-amino-5-chlorophenoxy)-1-tert-butylpyrazin-2-one
SMILESCC(C)(C)n1ccnc(Oc2cc(Cl)ccc2N)c1=O
InChIInChI=1S/C14H16ClN3O2/c1-14(2,3)18-7-6-17-12(13(18)19)20-11-8-9(15)4-5-10(11)16/h4-8H,16H2,1-3H3
InChIKeyDDXOALKPQUOSGA-UHFFFAOYSA-N
MW293.75 g/mol
LogP3.03
Rot. Bonds2

About 3-(2-amino-5-chlorophenoxy)-1-tert-butylpyrazin-2-one

3-(2-amino-5-chlorophenoxy)-1-tert-butylpyrazin-2-one (PubChem CID 62927261) has the molecular formula C14H16ClN3O2 and a molecular weight of 293.75 g/mol. Its IUPAC name is 3-(2-amino-5-chlorophenoxy)-1-tert-butylpyrazin-2-one.

Molecular Properties

Compound Name3-(2-amino-5-chlorophenoxy)-1-tert-butylpyrazin-2-one
PubChem CID62927261
Molecular FormulaC14H16ClN3O2
Molecular Weight293.75 g/mol
Exact Mass293.09
IUPAC Name3-(2-amino-5-chlorophenoxy)-1-tert-butylpyrazin-2-one
SMILESCC(C)(C)n1ccnc(Oc2cc(Cl)ccc2N)c1=O
InChIInChI=1S/C14H16ClN3O2/c1-14(2,3)18-7-6-17-12(13(18)19)20-11-8-9(15)4-5-10(11)16/h4-8H,16H2,1-3H3
InChIKeyDDXOALKPQUOSGA-UHFFFAOYSA-N
XLogP3.03
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-5-chlorophenoxy)-1-tert-butylpyrazin-2-one?
The IUPAC name of 3-(2-amino-5-chlorophenoxy)-1-tert-butylpyrazin-2-one (CID 62927261) is 3-(2-amino-5-chlorophenoxy)-1-tert-butylpyrazin-2-one.
What is the SMILES notation for 3-(2-amino-5-chlorophenoxy)-1-tert-butylpyrazin-2-one?
The canonical SMILES for 3-(2-amino-5-chlorophenoxy)-1-tert-butylpyrazin-2-one is CC(C)(C)n1ccnc(Oc2cc(Cl)ccc2N)c1=O.
What is the InChIKey of 3-(2-amino-5-chlorophenoxy)-1-tert-butylpyrazin-2-one?
The InChIKey is DDXOALKPQUOSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2/c1-14(2,3)18-7-6-17-12(13(18)19)20-11-8-9(15)4-5-10(11)16/h4-8H,16H2,1-3H3.
What are the key properties of 3-(2-amino-5-chlorophenoxy)-1-tert-butylpyrazin-2-one?
3-(2-amino-5-chlorophenoxy)-1-tert-butylpyrazin-2-one has a molecular weight of 293.75 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5-chlorophenoxy)-1-tert-butylpyrazin-2-one is sourced from PubChem (CID 62927261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).