5-bromo-3-[[4-(1,4-dimethyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methylpyrazin-2-one

C18H21BrN4O2 — CID 58180655

IUPAC5-bromo-3-[[4-(1,4-dimethyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methylpyrazin-2-one
SMILESCN1CCN(C)C(c2ccc(Cc3nc(Br)cn(C)c3=O)cc2)C1=O
InChIInChI=1S/C18H21BrN4O2/c1-21-8-9-22(2)18(25)16(21)13-6-4-12(5-7-13)10-14-17(24)23(3)11-15(19)20-14/h4-7,11,16H,8-10H2,1-3H3
InChIKeyCFTXJPLCKRBEBB-UHFFFAOYSA-N
MW405.30 g/mol
LogP1.58
Rot. Bonds3

About 5-bromo-3-[[4-(1,4-dimethyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methylpyrazin-2-one

5-bromo-3-[[4-(1,4-dimethyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methylpyrazin-2-one (PubChem CID 58180655) has the molecular formula C18H21BrN4O2 and a molecular weight of 405.30 g/mol. Its IUPAC name is 5-bromo-3-[[4-(1,4-dimethyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methylpyrazin-2-one.

Molecular Properties

Compound Name5-bromo-3-[[4-(1,4-dimethyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methylpyrazin-2-one
PubChem CID58180655
Molecular FormulaC18H21BrN4O2
Molecular Weight405.30 g/mol
Exact Mass404.08
IUPAC Name5-bromo-3-[[4-(1,4-dimethyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methylpyrazin-2-one
SMILESCN1CCN(C)C(c2ccc(Cc3nc(Br)cn(C)c3=O)cc2)C1=O
InChIInChI=1S/C18H21BrN4O2/c1-21-8-9-22(2)18(25)16(21)13-6-4-12(5-7-13)10-14-17(24)23(3)11-15(19)20-14/h4-7,11,16H,8-10H2,1-3H3
InChIKeyCFTXJPLCKRBEBB-UHFFFAOYSA-N
XLogP1.58
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.30
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[[4-(1,4-dimethyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methylpyrazin-2-one?
The IUPAC name of 5-bromo-3-[[4-(1,4-dimethyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methylpyrazin-2-one (CID 58180655) is 5-bromo-3-[[4-(1,4-dimethyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methylpyrazin-2-one.
What is the SMILES notation for 5-bromo-3-[[4-(1,4-dimethyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methylpyrazin-2-one?
The canonical SMILES for 5-bromo-3-[[4-(1,4-dimethyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methylpyrazin-2-one is CN1CCN(C)C(c2ccc(Cc3nc(Br)cn(C)c3=O)cc2)C1=O.
What is the InChIKey of 5-bromo-3-[[4-(1,4-dimethyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methylpyrazin-2-one?
The InChIKey is CFTXJPLCKRBEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O2/c1-21-8-9-22(2)18(25)16(21)13-6-4-12(5-7-13)10-14-17(24)23(3)11-15(19)20-14/h4-7,11,16H,8-10H2,1-3H3.
What are the key properties of 5-bromo-3-[[4-(1,4-dimethyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methylpyrazin-2-one?
5-bromo-3-[[4-(1,4-dimethyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methylpyrazin-2-one has a molecular weight of 405.30 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[[4-(1,4-dimethyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methylpyrazin-2-one is sourced from PubChem (CID 58180655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).