1-tert-butyl-3-[(4-chloro-1-methoxybutan-2-yl)amino]pyrazin-2-one

C13H22ClN3O2 — CID 114150934

IUPAC1-tert-butyl-3-[(4-chloro-1-methoxybutan-2-yl)amino]pyrazin-2-one
SMILESCOCC(CCCl)Nc1nccn(C(C)(C)C)c1=O
InChIInChI=1S/C13H22ClN3O2/c1-13(2,3)17-8-7-15-11(12(17)18)16-10(5-6-14)9-19-4/h7-8,10H,5-6,9H2,1-4H3,(H,15,16)
InChIKeyYSVQPAQRNKWNCH-UHFFFAOYSA-N
MW287.79 g/mol
LogP2.05
Rot. Bonds6

About 1-tert-butyl-3-[(4-chloro-1-methoxybutan-2-yl)amino]pyrazin-2-one

1-tert-butyl-3-[(4-chloro-1-methoxybutan-2-yl)amino]pyrazin-2-one (PubChem CID 114150934) has the molecular formula C13H22ClN3O2 and a molecular weight of 287.79 g/mol. Its IUPAC name is 1-tert-butyl-3-[(4-chloro-1-methoxybutan-2-yl)amino]pyrazin-2-one.

Molecular Properties

Compound Name1-tert-butyl-3-[(4-chloro-1-methoxybutan-2-yl)amino]pyrazin-2-one
PubChem CID114150934
Molecular FormulaC13H22ClN3O2
Molecular Weight287.79 g/mol
Exact Mass287.14
IUPAC Name1-tert-butyl-3-[(4-chloro-1-methoxybutan-2-yl)amino]pyrazin-2-one
SMILESCOCC(CCCl)Nc1nccn(C(C)(C)C)c1=O
InChIInChI=1S/C13H22ClN3O2/c1-13(2,3)17-8-7-15-11(12(17)18)16-10(5-6-14)9-19-4/h7-8,10H,5-6,9H2,1-4H3,(H,15,16)
InChIKeyYSVQPAQRNKWNCH-UHFFFAOYSA-N
XLogP2.05
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 52.05
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-[(4-chloro-1-methoxybutan-2-yl)amino]-1-(2-methylpropyl)pyrazin-2-one
CID 106154116
1-tert-butyl-3-(4-methoxybutan-2-ylamino)pyrazin-2-one
CID 64604064
1-tert-butyl-3-[(2-chloro-3-methoxypropyl)amino]pyrazin-2-one
CID 65027121
1-tert-butyl-3-(propan-2-ylamino)pyrazin-2-one
CID 62938769
3-[(1-chloro-4-methoxybutan-2-yl)amino]-1-propan-2-ylpyrazin-2-one
CID 114211784
3-[(4-chloro-1-methoxybutan-2-yl)amino]-1H-pyrazin-2-one
CID 106154188
N-(4-chloro-1-methoxybutan-2-yl)-3-methylpyrazin-2-amine
CID 106154077
1-tert-butyl-3-[(1-hydroxy-4-methylpentan-2-yl)amino]pyrazin-2-one
CID 62940206
N-(4-chloro-1-methoxybutan-2-yl)-3-methylsulfonylpyridin-2-amine
CID 114150906
N-(4-chloro-1-methoxybutan-2-yl)-2-propan-2-ylpyrazolo[1,5-a]pyrazin-4-amine
CID 106153686
methyl 2-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]acetate
CID 62938610
1-tert-butyl-3-[2-(3-methylbutoxy)ethylamino]pyrazin-2-one
CID 62928104

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(4-chloro-1-methoxybutan-2-yl)amino]pyrazin-2-one?
The IUPAC name of 1-tert-butyl-3-[(4-chloro-1-methoxybutan-2-yl)amino]pyrazin-2-one (CID 114150934) is 1-tert-butyl-3-[(4-chloro-1-methoxybutan-2-yl)amino]pyrazin-2-one.
What is the SMILES notation for 1-tert-butyl-3-[(4-chloro-1-methoxybutan-2-yl)amino]pyrazin-2-one?
The canonical SMILES for 1-tert-butyl-3-[(4-chloro-1-methoxybutan-2-yl)amino]pyrazin-2-one is COCC(CCCl)Nc1nccn(C(C)(C)C)c1=O.
What is the InChIKey of 1-tert-butyl-3-[(4-chloro-1-methoxybutan-2-yl)amino]pyrazin-2-one?
The InChIKey is YSVQPAQRNKWNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O2/c1-13(2,3)17-8-7-15-11(12(17)18)16-10(5-6-14)9-19-4/h7-8,10H,5-6,9H2,1-4H3,(H,15,16).
What are the key properties of 1-tert-butyl-3-[(4-chloro-1-methoxybutan-2-yl)amino]pyrazin-2-one?
1-tert-butyl-3-[(4-chloro-1-methoxybutan-2-yl)amino]pyrazin-2-one has a molecular weight of 287.79 g/mol, XLogP of 2.05, 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-[(4-chloro-1-methoxybutan-2-yl)amino]pyrazin-2-one is sourced from PubChem (CID 114150934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).