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

C13H22ClN3O2 — CID 106154116

IUPAC3-[(4-chloro-1-methoxybutan-2-yl)amino]-1-(2-methylpropyl)pyrazin-2-one
SMILESCOCC(CCCl)Nc1nccn(CC(C)C)c1=O
InChIInChI=1S/C13H22ClN3O2/c1-10(2)8-17-7-6-15-12(13(17)18)16-11(4-5-14)9-19-3/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,15,16)
InChIKeyRYXYVTBNAGNKRS-UHFFFAOYSA-N
MW287.79 g/mol
LogP1.96
Rot. Bonds8

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

3-[(4-chloro-1-methoxybutan-2-yl)amino]-1-(2-methylpropyl)pyrazin-2-one (PubChem CID 106154116) has the molecular formula C13H22ClN3O2 and a molecular weight of 287.79 g/mol. Its IUPAC name is 3-[(4-chloro-1-methoxybutan-2-yl)amino]-1-(2-methylpropyl)pyrazin-2-one.

Molecular Properties

Compound Name3-[(4-chloro-1-methoxybutan-2-yl)amino]-1-(2-methylpropyl)pyrazin-2-one
PubChem CID106154116
Molecular FormulaC13H22ClN3O2
Molecular Weight287.79 g/mol
Exact Mass287.14
IUPAC Name3-[(4-chloro-1-methoxybutan-2-yl)amino]-1-(2-methylpropyl)pyrazin-2-one
SMILESCOCC(CCCl)Nc1nccn(CC(C)C)c1=O
InChIInChI=1S/C13H22ClN3O2/c1-10(2)8-17-7-6-15-12(13(17)18)16-11(4-5-14)9-19-3/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,15,16)
InChIKeyRYXYVTBNAGNKRS-UHFFFAOYSA-N
XLogP1.96
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 51.96
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-[(1-hydroxy-3-methoxypropan-2-yl)amino]-1-(2-methylpropyl)pyrazin-2-one
CID 114155564
1-tert-butyl-3-[(4-chloro-1-methoxybutan-2-yl)amino]pyrazin-2-one
CID 114150934
3-[(3-methoxy-2-methylpropyl)amino]-1-(2-methylpropyl)pyrazin-2-one
CID 62929149
methyl 3-methyl-2-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]butanoate
CID 62938384
3-(1-hydroxybutan-2-ylamino)-1-(2-methylpropyl)pyrazin-2-one
CID 62940182
3-(butan-2-ylamino)-1-(2-methylpropyl)pyrazin-2-one
CID 62939478
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
3-[(1-amino-3-methoxypropan-2-yl)amino]-1-propylpyrazin-2-one
CID 114154979
methyl 4-methyl-2-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]pentanoate
CID 62939090
N-(4-chloro-1-methoxybutan-2-yl)-2-propan-2-ylpyrazolo[1,5-a]pyrazin-4-amine
CID 106153686

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-1-methoxybutan-2-yl)amino]-1-(2-methylpropyl)pyrazin-2-one?
The IUPAC name of 3-[(4-chloro-1-methoxybutan-2-yl)amino]-1-(2-methylpropyl)pyrazin-2-one (CID 106154116) is 3-[(4-chloro-1-methoxybutan-2-yl)amino]-1-(2-methylpropyl)pyrazin-2-one.
What is the SMILES notation for 3-[(4-chloro-1-methoxybutan-2-yl)amino]-1-(2-methylpropyl)pyrazin-2-one?
The canonical SMILES for 3-[(4-chloro-1-methoxybutan-2-yl)amino]-1-(2-methylpropyl)pyrazin-2-one is COCC(CCCl)Nc1nccn(CC(C)C)c1=O.
What is the InChIKey of 3-[(4-chloro-1-methoxybutan-2-yl)amino]-1-(2-methylpropyl)pyrazin-2-one?
The InChIKey is RYXYVTBNAGNKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O2/c1-10(2)8-17-7-6-15-12(13(17)18)16-11(4-5-14)9-19-3/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,15,16).
What are the key properties of 3-[(4-chloro-1-methoxybutan-2-yl)amino]-1-(2-methylpropyl)pyrazin-2-one?
3-[(4-chloro-1-methoxybutan-2-yl)amino]-1-(2-methylpropyl)pyrazin-2-one has a molecular weight of 287.79 g/mol, XLogP of 1.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-1-methoxybutan-2-yl)amino]-1-(2-methylpropyl)pyrazin-2-one is sourced from PubChem (CID 106154116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).