3-(benzylamino)-1-(3-chloro-2-methylphenyl)pyrazin-2-one

C18H16ClN3O — CID 18591887

IUPAC3-(benzylamino)-1-(3-chloro-2-methylphenyl)pyrazin-2-one
SMILESCc1c(Cl)cccc1-n1ccnc(NCc2ccccc2)c1=O
InChIInChI=1S/C18H16ClN3O/c1-13-15(19)8-5-9-16(13)22-11-10-20-17(18(22)23)21-12-14-6-3-2-4-7-14/h2-11H,12H2,1H3,(H,20,21)
InChIKeyOEAVDTAVNNZHQZ-UHFFFAOYSA-N
MW325.80 g/mol
LogP3.81
Rot. Bonds4

About 3-(benzylamino)-1-(3-chloro-2-methylphenyl)pyrazin-2-one

3-(benzylamino)-1-(3-chloro-2-methylphenyl)pyrazin-2-one (PubChem CID 18591887) has the molecular formula C18H16ClN3O and a molecular weight of 325.80 g/mol. Its IUPAC name is 3-(benzylamino)-1-(3-chloro-2-methylphenyl)pyrazin-2-one.

Molecular Properties

Compound Name3-(benzylamino)-1-(3-chloro-2-methylphenyl)pyrazin-2-one
PubChem CID18591887
Molecular FormulaC18H16ClN3O
Molecular Weight325.80 g/mol
Exact Mass325.10
IUPAC Name3-(benzylamino)-1-(3-chloro-2-methylphenyl)pyrazin-2-one
SMILESCc1c(Cl)cccc1-n1ccnc(NCc2ccccc2)c1=O
InChIInChI=1S/C18H16ClN3O/c1-13-15(19)8-5-9-16(13)22-11-10-20-17(18(22)23)21-12-14-6-3-2-4-7-14/h2-11H,12H2,1H3,(H,20,21)
InChIKeyOEAVDTAVNNZHQZ-UHFFFAOYSA-N
XLogP3.81
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-1-(3-chloro-2-methylphenyl)pyrazin-2-one?
The IUPAC name of 3-(benzylamino)-1-(3-chloro-2-methylphenyl)pyrazin-2-one (CID 18591887) is 3-(benzylamino)-1-(3-chloro-2-methylphenyl)pyrazin-2-one.
What is the SMILES notation for 3-(benzylamino)-1-(3-chloro-2-methylphenyl)pyrazin-2-one?
The canonical SMILES for 3-(benzylamino)-1-(3-chloro-2-methylphenyl)pyrazin-2-one is Cc1c(Cl)cccc1-n1ccnc(NCc2ccccc2)c1=O.
What is the InChIKey of 3-(benzylamino)-1-(3-chloro-2-methylphenyl)pyrazin-2-one?
The InChIKey is OEAVDTAVNNZHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O/c1-13-15(19)8-5-9-16(13)22-11-10-20-17(18(22)23)21-12-14-6-3-2-4-7-14/h2-11H,12H2,1H3,(H,20,21).
What are the key properties of 3-(benzylamino)-1-(3-chloro-2-methylphenyl)pyrazin-2-one?
3-(benzylamino)-1-(3-chloro-2-methylphenyl)pyrazin-2-one has a molecular weight of 325.80 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-1-(3-chloro-2-methylphenyl)pyrazin-2-one is sourced from PubChem (CID 18591887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).