1-[(5-bromo-2-pyridinyl)methyl]-3-methyl-6-propan-2-ylpiperazine-2,5-dione

C14H18BrN3O2 — CID 104812683

IUPAC1-[(5-bromo-2-pyridinyl)methyl]-3-methyl-6-propan-2-ylpiperazine-2,5-dione
SMILESCC1NC(=O)C(C(C)C)N(Cc2ccc(Br)cn2)C1=O
InChIInChI=1S/C14H18BrN3O2/c1-8(2)12-13(19)17-9(3)14(20)18(12)7-11-5-4-10(15)6-16-11/h4-6,8-9,12H,7H2,1-3H3,(H,17,19)
InChIKeyCCOYWQUQEFZVTC-UHFFFAOYSA-N
MW340.22 g/mol
LogP1.72
Rot. Bonds3

About 1-[(5-bromo-2-pyridinyl)methyl]-3-methyl-6-propan-2-ylpiperazine-2,5-dione

1-[(5-bromo-2-pyridinyl)methyl]-3-methyl-6-propan-2-ylpiperazine-2,5-dione (PubChem CID 104812683) has the molecular formula C14H18BrN3O2 and a molecular weight of 340.22 g/mol. Its IUPAC name is 1-[(5-bromo-2-pyridinyl)methyl]-3-methyl-6-propan-2-ylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(5-bromo-2-pyridinyl)methyl]-3-methyl-6-propan-2-ylpiperazine-2,5-dione
PubChem CID104812683
Molecular FormulaC14H18BrN3O2
Molecular Weight340.22 g/mol
Exact Mass339.06
IUPAC Name1-[(5-bromo-2-pyridinyl)methyl]-3-methyl-6-propan-2-ylpiperazine-2,5-dione
SMILESCC1NC(=O)C(C(C)C)N(Cc2ccc(Br)cn2)C1=O
InChIInChI=1S/C14H18BrN3O2/c1-8(2)12-13(19)17-9(3)14(20)18(12)7-11-5-4-10(15)6-16-11/h4-6,8-9,12H,7H2,1-3H3,(H,17,19)
InChIKeyCCOYWQUQEFZVTC-UHFFFAOYSA-N
XLogP1.72
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(5-bromo-2-pyridinyl)methyl]-3-methyl-6-propan-2-ylpiperazine-2,5-dione with MolForge

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Related Compounds

1-[(5-bromo-2-pyridinyl)methyl]-6-tert-butyl-3-methylpiperazine-2,5-dione
CID 104812699
3-methyl-1-[(6-methyl-3-pyridinyl)methyl]-6-propan-2-ylpiperazine-2,5-dione
CID 64970066
3-methyl-6-propan-2-yl-1-(pyridin-4-ylmethyl)piperazine-2,5-dione
CID 64874084
1-[(5-bromo-2-pyridinyl)methyl]-6,6-diethyl-3-methylpiperazine-2,5-dione
CID 104812693
1-[(3-ethyl-2-pyridinyl)methyl]-3-methyl-6-propan-2-ylpiperazine-2,5-dione
CID 82748766
1-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-6-propan-2-ylpiperazine-2,5-dione
CID 64875269
1-[(2-fluorophenyl)methyl]-3-methyl-6-propan-2-ylpiperazine-2,5-dione
CID 64874080
3-[(5-bromo-2-pyridinyl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 104809320
1-(2-fluoroethyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione
CID 80696895
3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-propan-2-ylpiperazine-2,5-dione
CID 106409247
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-6-propan-2-ylpiperazine-2,5-dione
CID 79237764
1-(2-methoxypropyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione
CID 113383064

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-pyridinyl)methyl]-3-methyl-6-propan-2-ylpiperazine-2,5-dione?
The IUPAC name of 1-[(5-bromo-2-pyridinyl)methyl]-3-methyl-6-propan-2-ylpiperazine-2,5-dione (CID 104812683) is 1-[(5-bromo-2-pyridinyl)methyl]-3-methyl-6-propan-2-ylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(5-bromo-2-pyridinyl)methyl]-3-methyl-6-propan-2-ylpiperazine-2,5-dione?
The canonical SMILES for 1-[(5-bromo-2-pyridinyl)methyl]-3-methyl-6-propan-2-ylpiperazine-2,5-dione is CC1NC(=O)C(C(C)C)N(Cc2ccc(Br)cn2)C1=O.
What is the InChIKey of 1-[(5-bromo-2-pyridinyl)methyl]-3-methyl-6-propan-2-ylpiperazine-2,5-dione?
The InChIKey is CCOYWQUQEFZVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O2/c1-8(2)12-13(19)17-9(3)14(20)18(12)7-11-5-4-10(15)6-16-11/h4-6,8-9,12H,7H2,1-3H3,(H,17,19).
What are the key properties of 1-[(5-bromo-2-pyridinyl)methyl]-3-methyl-6-propan-2-ylpiperazine-2,5-dione?
1-[(5-bromo-2-pyridinyl)methyl]-3-methyl-6-propan-2-ylpiperazine-2,5-dione has a molecular weight of 340.22 g/mol, XLogP of 1.72, 3 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]-3-methyl-6-propan-2-ylpiperazine-2,5-dione is sourced from PubChem (CID 104812683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).