[5-bromo-2-(methylamino)-3-pyridinyl]-(3,4,5-trimethylpiperazin-1-yl)methanone

C14H21BrN4O — CID 114540406

IUPAC[5-bromo-2-(methylamino)-3-pyridinyl]-(3,4,5-trimethylpiperazin-1-yl)methanone
SMILESCNc1ncc(Br)cc1C(=O)N1CC(C)N(C)C(C)C1
InChIInChI=1S/C14H21BrN4O/c1-9-7-19(8-10(2)18(9)4)14(20)12-5-11(15)6-17-13(12)16-3/h5-6,9-10H,7-8H2,1-4H3,(H,16,17)
InChIKeyRMWYBMNKGSQBIV-UHFFFAOYSA-N
MW341.25 g/mol
LogP2.05
Rot. Bonds2

About [5-bromo-2-(methylamino)-3-pyridinyl]-(3,4,5-trimethylpiperazin-1-yl)methanone

[5-bromo-2-(methylamino)-3-pyridinyl]-(3,4,5-trimethylpiperazin-1-yl)methanone (PubChem CID 114540406) has the molecular formula C14H21BrN4O and a molecular weight of 341.25 g/mol. Its IUPAC name is [5-bromo-2-(methylamino)-3-pyridinyl]-(3,4,5-trimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-bromo-2-(methylamino)-3-pyridinyl]-(3,4,5-trimethylpiperazin-1-yl)methanone
PubChem CID114540406
Molecular FormulaC14H21BrN4O
Molecular Weight341.25 g/mol
Exact Mass340.09
IUPAC Name[5-bromo-2-(methylamino)-3-pyridinyl]-(3,4,5-trimethylpiperazin-1-yl)methanone
SMILESCNc1ncc(Br)cc1C(=O)N1CC(C)N(C)C(C)C1
InChIInChI=1S/C14H21BrN4O/c1-9-7-19(8-10(2)18(9)4)14(20)12-5-11(15)6-17-13(12)16-3/h5-6,9-10H,7-8H2,1-4H3,(H,16,17)
InChIKeyRMWYBMNKGSQBIV-UHFFFAOYSA-N
XLogP2.05
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-(methylamino)-3-pyridinyl]-(3,4,5-trimethylpiperazin-1-yl)methanone?
The IUPAC name of [5-bromo-2-(methylamino)-3-pyridinyl]-(3,4,5-trimethylpiperazin-1-yl)methanone (CID 114540406) is [5-bromo-2-(methylamino)-3-pyridinyl]-(3,4,5-trimethylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-bromo-2-(methylamino)-3-pyridinyl]-(3,4,5-trimethylpiperazin-1-yl)methanone?
The canonical SMILES for [5-bromo-2-(methylamino)-3-pyridinyl]-(3,4,5-trimethylpiperazin-1-yl)methanone is CNc1ncc(Br)cc1C(=O)N1CC(C)N(C)C(C)C1.
What is the InChIKey of [5-bromo-2-(methylamino)-3-pyridinyl]-(3,4,5-trimethylpiperazin-1-yl)methanone?
The InChIKey is RMWYBMNKGSQBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN4O/c1-9-7-19(8-10(2)18(9)4)14(20)12-5-11(15)6-17-13(12)16-3/h5-6,9-10H,7-8H2,1-4H3,(H,16,17).
What are the key properties of [5-bromo-2-(methylamino)-3-pyridinyl]-(3,4,5-trimethylpiperazin-1-yl)methanone?
[5-bromo-2-(methylamino)-3-pyridinyl]-(3,4,5-trimethylpiperazin-1-yl)methanone has a molecular weight of 341.25 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-(methylamino)-3-pyridinyl]-(3,4,5-trimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 114540406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).