3-[(1-chloro-2-methylbutan-2-yl)amino]-1-methylpyrazin-2-one

C10H16ClN3O — CID 65028349

IUPAC3-[(1-chloro-2-methylbutan-2-yl)amino]-1-methylpyrazin-2-one
SMILESCCC(C)(CCl)Nc1nccn(C)c1=O
InChIInChI=1S/C10H16ClN3O/c1-4-10(2,7-11)13-8-9(15)14(3)6-5-12-8/h5-6H,4,7H2,1-3H3,(H,12,13)
InChIKeyRIAVDJOIJKUXGL-UHFFFAOYSA-N
MW229.71 g/mol
LogP1.60
Rot. Bonds4

About 3-[(1-chloro-2-methylbutan-2-yl)amino]-1-methylpyrazin-2-one

3-[(1-chloro-2-methylbutan-2-yl)amino]-1-methylpyrazin-2-one (PubChem CID 65028349) has the molecular formula C10H16ClN3O and a molecular weight of 229.71 g/mol. Its IUPAC name is 3-[(1-chloro-2-methylbutan-2-yl)amino]-1-methylpyrazin-2-one.

Molecular Properties

Compound Name3-[(1-chloro-2-methylbutan-2-yl)amino]-1-methylpyrazin-2-one
PubChem CID65028349
Molecular FormulaC10H16ClN3O
Molecular Weight229.71 g/mol
Exact Mass229.10
IUPAC Name3-[(1-chloro-2-methylbutan-2-yl)amino]-1-methylpyrazin-2-one
SMILESCCC(C)(CCl)Nc1nccn(C)c1=O
InChIInChI=1S/C10H16ClN3O/c1-4-10(2,7-11)13-8-9(15)14(3)6-5-12-8/h5-6H,4,7H2,1-3H3,(H,12,13)
InChIKeyRIAVDJOIJKUXGL-UHFFFAOYSA-N
XLogP1.60
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(1-chloro-2-methylbutan-2-yl)amino]-1-cyclopropylpyrazin-2-one
CID 65028809
3-(3-methylpentan-3-ylamino)-1-propan-2-ylpyrazin-2-one
CID 114174313
3-[(1-amino-2-methylbutan-2-yl)amino]-1-tert-butylpyrazin-2-one
CID 64549067
3-[(1-amino-3-methylpentan-3-yl)amino]-1-ethylpyrazin-2-one
CID 106165626
3-[(2-methoxy-2-methylpropyl)amino]-1-methylpyrazin-2-one
CID 115658440
1-methyl-3-(octylamino)pyrazin-2-one
CID 113337455
1-methyl-3-(2-methylbutylamino)pyrazin-2-one
CID 62938700
3-[(2-hydroxy-2-methylpentyl)amino]-1-methylpyrazin-2-one
CID 103703097
3-[[1-(2-aminoethyl)cyclopropyl]methylamino]-1-methylpyrazin-2-one
CID 114759174
3-[2-[ethyl(methyl)amino]ethylamino]-1-methylpyrazin-2-one
CID 62938529
3-(2-chloropentan-3-ylamino)-1-methylpyrazin-2-one
CID 130892545
N,2,2-trimethyl-3-[(4-methyl-3-oxopyrazin-2-yl)amino]propanamide
CID 103823192

Frequently Asked Questions

What is the IUPAC name of 3-[(1-chloro-2-methylbutan-2-yl)amino]-1-methylpyrazin-2-one?
The IUPAC name of 3-[(1-chloro-2-methylbutan-2-yl)amino]-1-methylpyrazin-2-one (CID 65028349) is 3-[(1-chloro-2-methylbutan-2-yl)amino]-1-methylpyrazin-2-one.
What is the SMILES notation for 3-[(1-chloro-2-methylbutan-2-yl)amino]-1-methylpyrazin-2-one?
The canonical SMILES for 3-[(1-chloro-2-methylbutan-2-yl)amino]-1-methylpyrazin-2-one is CCC(C)(CCl)Nc1nccn(C)c1=O.
What is the InChIKey of 3-[(1-chloro-2-methylbutan-2-yl)amino]-1-methylpyrazin-2-one?
The InChIKey is RIAVDJOIJKUXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3O/c1-4-10(2,7-11)13-8-9(15)14(3)6-5-12-8/h5-6H,4,7H2,1-3H3,(H,12,13).
What are the key properties of 3-[(1-chloro-2-methylbutan-2-yl)amino]-1-methylpyrazin-2-one?
3-[(1-chloro-2-methylbutan-2-yl)amino]-1-methylpyrazin-2-one has a molecular weight of 229.71 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-chloro-2-methylbutan-2-yl)amino]-1-methylpyrazin-2-one is sourced from PubChem (CID 65028349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).