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

C13H14ClN3O — CID 65027751

IUPAC3-[(2-chloro-2-phenylethyl)amino]-1-methylpyrazin-2-one
SMILESCn1ccnc(NCC(Cl)c2ccccc2)c1=O
InChIInChI=1S/C13H14ClN3O/c1-17-8-7-15-12(13(17)18)16-9-11(14)10-5-3-2-4-6-10/h2-8,11H,9H2,1H3,(H,15,16)
InChIKeyLSQPDEBUOQUYHG-UHFFFAOYSA-N
MW263.73 g/mol
LogP2.17
Rot. Bonds4

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

3-[(2-chloro-2-phenylethyl)amino]-1-methylpyrazin-2-one (PubChem CID 65027751) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is 3-[(2-chloro-2-phenylethyl)amino]-1-methylpyrazin-2-one.

Molecular Properties

Compound Name3-[(2-chloro-2-phenylethyl)amino]-1-methylpyrazin-2-one
PubChem CID65027751
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC Name3-[(2-chloro-2-phenylethyl)amino]-1-methylpyrazin-2-one
SMILESCn1ccnc(NCC(Cl)c2ccccc2)c1=O
InChIInChI=1S/C13H14ClN3O/c1-17-8-7-15-12(13(17)18)16-9-11(14)10-5-3-2-4-6-10/h2-8,11H,9H2,1H3,(H,15,16)
InChIKeyLSQPDEBUOQUYHG-UHFFFAOYSA-N
XLogP2.17
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 52.17
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-[(4-methyl-3-oxopyrazin-2-yl)amino]-2-phenylpropanoic acid
CID 62940771
3-[(2-chloro-3-methoxypropyl)amino]-1-methylpyrazin-2-one
CID 65027955
1-methyl-3-(2-phenylsulfanylethylamino)pyrazin-2-one
CID 55130602
1-methyl-3-(2-methylbutylamino)pyrazin-2-one
CID 62938700
3-[[(2R)-2-(2-bromophenoxy)propyl]amino]-1-methylpyrazin-2-one
CID 97221043
3-[(3-methoxy-2-methylpropyl)amino]-1-methylpyrazin-2-one
CID 62939228
3-[(3-amino-2-methylpropyl)amino]-1-methylpyrazin-2-one
CID 65034860
3-[[(2R)-2-(2-chlorophenoxy)butyl]amino]-1-methylpyrazin-2-one
CID 96528162
3-[[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]amino]-1-methylpyrazin-2-one
CID 122142843
1-methyl-3-[(2-methylphenyl)methylamino]pyrazin-2-one
CID 62938866
3-[(2-hydroxy-2-phenylethyl)amino]-1-propylpyrazin-2-one
CID 62940894
3-[(2-amino-2-cyclopropylethyl)amino]-1-methylpyrazin-2-one
CID 63760635

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-2-phenylethyl)amino]-1-methylpyrazin-2-one?
The IUPAC name of 3-[(2-chloro-2-phenylethyl)amino]-1-methylpyrazin-2-one (CID 65027751) is 3-[(2-chloro-2-phenylethyl)amino]-1-methylpyrazin-2-one.
What is the SMILES notation for 3-[(2-chloro-2-phenylethyl)amino]-1-methylpyrazin-2-one?
The canonical SMILES for 3-[(2-chloro-2-phenylethyl)amino]-1-methylpyrazin-2-one is Cn1ccnc(NCC(Cl)c2ccccc2)c1=O.
What is the InChIKey of 3-[(2-chloro-2-phenylethyl)amino]-1-methylpyrazin-2-one?
The InChIKey is LSQPDEBUOQUYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O/c1-17-8-7-15-12(13(17)18)16-9-11(14)10-5-3-2-4-6-10/h2-8,11H,9H2,1H3,(H,15,16).
What are the key properties of 3-[(2-chloro-2-phenylethyl)amino]-1-methylpyrazin-2-one?
3-[(2-chloro-2-phenylethyl)amino]-1-methylpyrazin-2-one has a molecular weight of 263.73 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-2-phenylethyl)amino]-1-methylpyrazin-2-one is sourced from PubChem (CID 65027751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).