1-tert-butyl-3-[(2-chloro-3-methoxypropyl)amino]pyrazin-2-one

C12H20ClN3O2 — CID 65027121

IUPAC1-tert-butyl-3-[(2-chloro-3-methoxypropyl)amino]pyrazin-2-one
SMILESCOCC(Cl)CNc1nccn(C(C)(C)C)c1=O
InChIInChI=1S/C12H20ClN3O2/c1-12(2,3)16-6-5-14-10(11(16)17)15-7-9(13)8-18-4/h5-6,9H,7-8H2,1-4H3,(H,14,15)
InChIKeyBOTRVGWRJPTTCI-UHFFFAOYSA-N
MW273.76 g/mol
LogP1.66
Rot. Bonds5

About 1-tert-butyl-3-[(2-chloro-3-methoxypropyl)amino]pyrazin-2-one

1-tert-butyl-3-[(2-chloro-3-methoxypropyl)amino]pyrazin-2-one (PubChem CID 65027121) has the molecular formula C12H20ClN3O2 and a molecular weight of 273.76 g/mol. Its IUPAC name is 1-tert-butyl-3-[(2-chloro-3-methoxypropyl)amino]pyrazin-2-one.

Molecular Properties

Compound Name1-tert-butyl-3-[(2-chloro-3-methoxypropyl)amino]pyrazin-2-one
PubChem CID65027121
Molecular FormulaC12H20ClN3O2
Molecular Weight273.76 g/mol
Exact Mass273.12
IUPAC Name1-tert-butyl-3-[(2-chloro-3-methoxypropyl)amino]pyrazin-2-one
SMILESCOCC(Cl)CNc1nccn(C(C)(C)C)c1=O
InChIInChI=1S/C12H20ClN3O2/c1-12(2,3)16-6-5-14-10(11(16)17)15-7-9(13)8-18-4/h5-6,9H,7-8H2,1-4H3,(H,14,15)
InChIKeyBOTRVGWRJPTTCI-UHFFFAOYSA-N
XLogP1.66
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-chloro-3-methoxypropyl)amino]-1-methylpyrazin-2-one
CID 65027955
3-[(2-chloro-3-methoxypropyl)amino]-1-propan-2-ylpyrazin-2-one
CID 65027172
1-tert-butyl-3-[(4-chloro-1-methoxybutan-2-yl)amino]pyrazin-2-one
CID 114150934
1-tert-butyl-3-(4-methoxybutan-2-ylamino)pyrazin-2-one
CID 64604064
methyl 2-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]acetate
CID 62938610
3-[(2-amino-3-hydroxybutyl)amino]-1-tert-butylpyrazin-2-one
CID 64541943
3-[(2-amino-2-cyclopropylethyl)amino]-1-tert-butylpyrazin-2-one
CID 55243356
1-tert-butyl-3-[2-(3-methylbutoxy)ethylamino]pyrazin-2-one
CID 62928104
1-tert-butyl-3-(2,2,2-trifluoroethylamino)pyrazin-2-one
CID 62938433
1-tert-butyl-3-[(2-ethoxy-2-methylpropyl)amino]pyrazin-2-one
CID 114943089
1-tert-butyl-3-(propan-2-ylamino)pyrazin-2-one
CID 62938769
3-[(3-methoxy-2-methylpropyl)amino]-1-methylpyrazin-2-one
CID 62939228

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(2-chloro-3-methoxypropyl)amino]pyrazin-2-one?
The IUPAC name of 1-tert-butyl-3-[(2-chloro-3-methoxypropyl)amino]pyrazin-2-one (CID 65027121) is 1-tert-butyl-3-[(2-chloro-3-methoxypropyl)amino]pyrazin-2-one.
What is the SMILES notation for 1-tert-butyl-3-[(2-chloro-3-methoxypropyl)amino]pyrazin-2-one?
The canonical SMILES for 1-tert-butyl-3-[(2-chloro-3-methoxypropyl)amino]pyrazin-2-one is COCC(Cl)CNc1nccn(C(C)(C)C)c1=O.
What is the InChIKey of 1-tert-butyl-3-[(2-chloro-3-methoxypropyl)amino]pyrazin-2-one?
The InChIKey is BOTRVGWRJPTTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O2/c1-12(2,3)16-6-5-14-10(11(16)17)15-7-9(13)8-18-4/h5-6,9H,7-8H2,1-4H3,(H,14,15).
What are the key properties of 1-tert-butyl-3-[(2-chloro-3-methoxypropyl)amino]pyrazin-2-one?
1-tert-butyl-3-[(2-chloro-3-methoxypropyl)amino]pyrazin-2-one has a molecular weight of 273.76 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(2-chloro-3-methoxypropyl)amino]pyrazin-2-one is sourced from PubChem (CID 65027121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).