3-[(4-bromophenyl)methyl-methylamino]-1-ethylpyrazin-2-one

C14H16BrN3O — CID 133447307

IUPAC3-[(4-bromophenyl)methyl-methylamino]-1-ethylpyrazin-2-one
SMILESCCn1ccnc(N(C)Cc2ccc(Br)cc2)c1=O
InChIInChI=1S/C14H16BrN3O/c1-3-18-9-8-16-13(14(18)19)17(2)10-11-4-6-12(15)7-5-11/h4-9H,3,10H2,1-2H3
InChIKeyWUCZMXVPKAZAHF-UHFFFAOYSA-N
MW322.21 g/mol
LogP2.66
Rot. Bonds4

About 3-[(4-bromophenyl)methyl-methylamino]-1-ethylpyrazin-2-one

3-[(4-bromophenyl)methyl-methylamino]-1-ethylpyrazin-2-one (PubChem CID 133447307) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methyl-methylamino]-1-ethylpyrazin-2-one.

Molecular Properties

Compound Name3-[(4-bromophenyl)methyl-methylamino]-1-ethylpyrazin-2-one
PubChem CID133447307
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name3-[(4-bromophenyl)methyl-methylamino]-1-ethylpyrazin-2-one
SMILESCCn1ccnc(N(C)Cc2ccc(Br)cc2)c1=O
InChIInChI=1S/C14H16BrN3O/c1-3-18-9-8-16-13(14(18)19)17(2)10-11-4-6-12(15)7-5-11/h4-9H,3,10H2,1-2H3
InChIKeyWUCZMXVPKAZAHF-UHFFFAOYSA-N
XLogP2.66
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methyl-methylamino]-1-ethylpyrazin-2-one?
The IUPAC name of 3-[(4-bromophenyl)methyl-methylamino]-1-ethylpyrazin-2-one (CID 133447307) is 3-[(4-bromophenyl)methyl-methylamino]-1-ethylpyrazin-2-one.
What is the SMILES notation for 3-[(4-bromophenyl)methyl-methylamino]-1-ethylpyrazin-2-one?
The canonical SMILES for 3-[(4-bromophenyl)methyl-methylamino]-1-ethylpyrazin-2-one is CCn1ccnc(N(C)Cc2ccc(Br)cc2)c1=O.
What is the InChIKey of 3-[(4-bromophenyl)methyl-methylamino]-1-ethylpyrazin-2-one?
The InChIKey is WUCZMXVPKAZAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-3-18-9-8-16-13(14(18)19)17(2)10-11-4-6-12(15)7-5-11/h4-9H,3,10H2,1-2H3.
What are the key properties of 3-[(4-bromophenyl)methyl-methylamino]-1-ethylpyrazin-2-one?
3-[(4-bromophenyl)methyl-methylamino]-1-ethylpyrazin-2-one has a molecular weight of 322.21 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methyl-methylamino]-1-ethylpyrazin-2-one is sourced from PubChem (CID 133447307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).