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

C17H19BrN4O2 — CID 159169379

IUPAC5-bromo-1-methyl-3-[[4-(1-methyl-3-oxopiperazin-2-yl)phenyl]methyl]pyrazin-2-one
SMILESCN1CCNC(=O)C1c1ccc(Cc2nc(Br)cn(C)c2=O)cc1
InChIInChI=1S/C17H19BrN4O2/c1-21-8-7-19-16(23)15(21)12-5-3-11(4-6-12)9-13-17(24)22(2)10-14(18)20-13/h3-6,10,15H,7-9H2,1-2H3,(H,19,23)
InChIKeyKLMHDUOOBIOHPE-UHFFFAOYSA-N
MW391.27 g/mol
LogP1.24
Rot. Bonds3

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

5-bromo-1-methyl-3-[[4-(1-methyl-3-oxopiperazin-2-yl)phenyl]methyl]pyrazin-2-one (PubChem CID 159169379) has the molecular formula C17H19BrN4O2 and a molecular weight of 391.27 g/mol. Its IUPAC name is 5-bromo-1-methyl-3-[[4-(1-methyl-3-oxopiperazin-2-yl)phenyl]methyl]pyrazin-2-one.

Molecular Properties

Compound Name5-bromo-1-methyl-3-[[4-(1-methyl-3-oxopiperazin-2-yl)phenyl]methyl]pyrazin-2-one
PubChem CID159169379
Molecular FormulaC17H19BrN4O2
Molecular Weight391.27 g/mol
Exact Mass390.07
IUPAC Name5-bromo-1-methyl-3-[[4-(1-methyl-3-oxopiperazin-2-yl)phenyl]methyl]pyrazin-2-one
SMILESCN1CCNC(=O)C1c1ccc(Cc2nc(Br)cn(C)c2=O)cc1
InChIInChI=1S/C17H19BrN4O2/c1-21-8-7-19-16(23)15(21)12-5-3-11(4-6-12)9-13-17(24)22(2)10-14(18)20-13/h3-6,10,15H,7-9H2,1-2H3,(H,19,23)
InChIKeyKLMHDUOOBIOHPE-UHFFFAOYSA-N
XLogP1.24
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclohexyl-2-(diethylamino)-2-(4-methylphenyl)acetamide
CID 4206052
3-(4-Methylphenyl)piperazin-2-one
CID 10465130
N-cyclopentyl-2-(4-methylphenyl)-2-piperidinoacetamide
CID 4173143
N-cyclopentyl-2-(4-methylphenyl)-2-(3-methylpiperidin-1-yl)acetamide
CID 4177930
US10150767, Example 31
CID 137796663
US10150767, Example 32
CID 137796664
US10150767, Example 26
CID 137796682
2-(dimethylamino)-N-[2-(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)ethyl]-2-(4-methylphenyl)acetamide
CID 136216757
N-Cyclohexyl-2-(dimethylamino)-2-(p-tolyl)acetamide
CID 4205871
2-[2-(4-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-8-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 20962214
2-{4-[(dimethylamino)(3-methylphenyl)acetyl]-1-piperazinyl}-N-isopropylacetamide
CID 72840719
N-[(2S)-3-[4-(aminomethyl)phenyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]hexanamide
CID 177664214

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-methyl-3-[[4-(1-methyl-3-oxopiperazin-2-yl)phenyl]methyl]pyrazin-2-one?
The IUPAC name of 5-bromo-1-methyl-3-[[4-(1-methyl-3-oxopiperazin-2-yl)phenyl]methyl]pyrazin-2-one (CID 159169379) is 5-bromo-1-methyl-3-[[4-(1-methyl-3-oxopiperazin-2-yl)phenyl]methyl]pyrazin-2-one.
What is the SMILES notation for 5-bromo-1-methyl-3-[[4-(1-methyl-3-oxopiperazin-2-yl)phenyl]methyl]pyrazin-2-one?
The canonical SMILES for 5-bromo-1-methyl-3-[[4-(1-methyl-3-oxopiperazin-2-yl)phenyl]methyl]pyrazin-2-one is CN1CCNC(=O)C1c1ccc(Cc2nc(Br)cn(C)c2=O)cc1.
What is the InChIKey of 5-bromo-1-methyl-3-[[4-(1-methyl-3-oxopiperazin-2-yl)phenyl]methyl]pyrazin-2-one?
The InChIKey is KLMHDUOOBIOHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4O2/c1-21-8-7-19-16(23)15(21)12-5-3-11(4-6-12)9-13-17(24)22(2)10-14(18)20-13/h3-6,10,15H,7-9H2,1-2H3,(H,19,23).
What are the key properties of 5-bromo-1-methyl-3-[[4-(1-methyl-3-oxopiperazin-2-yl)phenyl]methyl]pyrazin-2-one?
5-bromo-1-methyl-3-[[4-(1-methyl-3-oxopiperazin-2-yl)phenyl]methyl]pyrazin-2-one has a molecular weight of 391.27 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-methyl-3-[[4-(1-methyl-3-oxopiperazin-2-yl)phenyl]methyl]pyrazin-2-one is sourced from PubChem (CID 159169379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).