1-[(5-bromo-2-pyridinyl)methyl]-6-tert-butyl-3-methylpiperazine-2,5-dione

C15H20BrN3O2 — CID 104812699

IUPAC1-[(5-bromo-2-pyridinyl)methyl]-6-tert-butyl-3-methylpiperazine-2,5-dione
SMILESCC1NC(=O)C(C(C)(C)C)N(Cc2ccc(Br)cn2)C1=O
InChIInChI=1S/C15H20BrN3O2/c1-9-14(21)19(8-11-6-5-10(16)7-17-11)12(13(20)18-9)15(2,3)4/h5-7,9,12H,8H2,1-4H3,(H,18,20)
InChIKeyPFAWVNUEOIYPAX-UHFFFAOYSA-N
MW354.25 g/mol
LogP2.11
Rot. Bonds2

About 1-[(5-bromo-2-pyridinyl)methyl]-6-tert-butyl-3-methylpiperazine-2,5-dione

1-[(5-bromo-2-pyridinyl)methyl]-6-tert-butyl-3-methylpiperazine-2,5-dione (PubChem CID 104812699) has the molecular formula C15H20BrN3O2 and a molecular weight of 354.25 g/mol. Its IUPAC name is 1-[(5-bromo-2-pyridinyl)methyl]-6-tert-butyl-3-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(5-bromo-2-pyridinyl)methyl]-6-tert-butyl-3-methylpiperazine-2,5-dione
PubChem CID104812699
Molecular FormulaC15H20BrN3O2
Molecular Weight354.25 g/mol
Exact Mass353.07
IUPAC Name1-[(5-bromo-2-pyridinyl)methyl]-6-tert-butyl-3-methylpiperazine-2,5-dione
SMILESCC1NC(=O)C(C(C)(C)C)N(Cc2ccc(Br)cn2)C1=O
InChIInChI=1S/C15H20BrN3O2/c1-9-14(21)19(8-11-6-5-10(16)7-17-11)12(13(20)18-9)15(2,3)4/h5-7,9,12H,8H2,1-4H3,(H,18,20)
InChIKeyPFAWVNUEOIYPAX-UHFFFAOYSA-N
XLogP2.11
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(5-bromo-2-pyridinyl)methyl]-6-tert-butyl-3-methylpiperazine-2,5-dione with MolForge

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Related Compounds

1-[(5-bromo-2-pyridinyl)methyl]-3-methyl-6-propan-2-ylpiperazine-2,5-dione
CID 104812683
6-tert-butyl-3-methyl-1-[(2-methylphenyl)methyl]piperazine-2,5-dione
CID 64874333
6-tert-butyl-3-methyl-1-[(5-methyl-3-pyridinyl)methyl]piperazine-2,5-dione
CID 102879734
3-[(5-bromo-2-pyridinyl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 104809320
6-tert-butyl-3-methyl-1-(thiophen-3-ylmethyl)piperazine-2,5-dione
CID 64873934
1-[(5-bromo-2-pyridinyl)methyl]-6,6-diethyl-3-methylpiperazine-2,5-dione
CID 104812693
1-[(5-bromo-2-pyridinyl)methyl]-3-tert-butyl-7-methyl-1,4-diazepane
CID 104812657
6-tert-butyl-3-methyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine-2,5-dione
CID 115943709
1-[(5-bromo-2-pyridinyl)methyl]-3-ethylpiperazin-2-one
CID 104810265
5-bromo-2-[[2-(chloromethyl)-3-methylpyrrolidin-1-yl]methyl]pyridine
CID 102785132
1-benzyl-3,6-ditert-butylpiperazine-2,5-dione
CID 64902852
1-[(5-bromo-2-pyridinyl)methyl]-4,4-dimethylpiperidine-2,6-dione
CID 113455679

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-pyridinyl)methyl]-6-tert-butyl-3-methylpiperazine-2,5-dione?
The IUPAC name of 1-[(5-bromo-2-pyridinyl)methyl]-6-tert-butyl-3-methylpiperazine-2,5-dione (CID 104812699) is 1-[(5-bromo-2-pyridinyl)methyl]-6-tert-butyl-3-methylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(5-bromo-2-pyridinyl)methyl]-6-tert-butyl-3-methylpiperazine-2,5-dione?
The canonical SMILES for 1-[(5-bromo-2-pyridinyl)methyl]-6-tert-butyl-3-methylpiperazine-2,5-dione is CC1NC(=O)C(C(C)(C)C)N(Cc2ccc(Br)cn2)C1=O.
What is the InChIKey of 1-[(5-bromo-2-pyridinyl)methyl]-6-tert-butyl-3-methylpiperazine-2,5-dione?
The InChIKey is PFAWVNUEOIYPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O2/c1-9-14(21)19(8-11-6-5-10(16)7-17-11)12(13(20)18-9)15(2,3)4/h5-7,9,12H,8H2,1-4H3,(H,18,20).
What are the key properties of 1-[(5-bromo-2-pyridinyl)methyl]-6-tert-butyl-3-methylpiperazine-2,5-dione?
1-[(5-bromo-2-pyridinyl)methyl]-6-tert-butyl-3-methylpiperazine-2,5-dione has a molecular weight of 354.25 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-pyridinyl)methyl]-6-tert-butyl-3-methylpiperazine-2,5-dione is sourced from PubChem (CID 104812699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).