(2-bromo-4-pyridinyl)-(3,3,4-trimethylpiperazin-1-yl)methanone

C13H18BrN3O — CID 114037418

IUPAC(2-bromo-4-pyridinyl)-(3,3,4-trimethylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccnc(Br)c2)CC1(C)C
InChIInChI=1S/C13H18BrN3O/c1-13(2)9-17(7-6-16(13)3)12(18)10-4-5-15-11(14)8-10/h4-5,8H,6-7,9H2,1-3H3
InChIKeyHTGULFUZYDJZPQ-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.01
Rot. Bonds1

About (2-bromo-4-pyridinyl)-(3,3,4-trimethylpiperazin-1-yl)methanone

(2-bromo-4-pyridinyl)-(3,3,4-trimethylpiperazin-1-yl)methanone (PubChem CID 114037418) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is (2-bromo-4-pyridinyl)-(3,3,4-trimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-bromo-4-pyridinyl)-(3,3,4-trimethylpiperazin-1-yl)methanone
PubChem CID114037418
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name(2-bromo-4-pyridinyl)-(3,3,4-trimethylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccnc(Br)c2)CC1(C)C
InChIInChI=1S/C13H18BrN3O/c1-13(2)9-17(7-6-16(13)3)12(18)10-4-5-15-11(14)8-10/h4-5,8H,6-7,9H2,1-3H3
InChIKeyHTGULFUZYDJZPQ-UHFFFAOYSA-N
XLogP2.01
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-(ethylamino)-4-pyridinyl]-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 63614802
1-(2-bromopyridine-4-carbonyl)-3-methylpyrrolidine-3-carboxamide
CID 114081850
4-(2-bromopyridine-4-carbonyl)-1-methylpiperazin-2-one
CID 103755533
(3,5-dihydroxyphenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 107703961
(6-chloro-3-pyridinyl)-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 63635890
(2-bromo-4-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 103754389
(2,4-dibromophenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 107952423
8-azaspiro[4.5]decan-8-yl-(2-bromo-4-pyridinyl)methanone
CID 103755510
(2-bromo-4-pyridinyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 103755134
(2-bromo-4-pyridinyl)-(4-hydroxypiperidin-1-yl)methanone
CID 103752322
(2-bromo-5-sulfanylphenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 107029870
(2-bromo-4-pyridinyl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 103754456

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-pyridinyl)-(3,3,4-trimethylpiperazin-1-yl)methanone?
The IUPAC name of (2-bromo-4-pyridinyl)-(3,3,4-trimethylpiperazin-1-yl)methanone (CID 114037418) is (2-bromo-4-pyridinyl)-(3,3,4-trimethylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-bromo-4-pyridinyl)-(3,3,4-trimethylpiperazin-1-yl)methanone?
The canonical SMILES for (2-bromo-4-pyridinyl)-(3,3,4-trimethylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccnc(Br)c2)CC1(C)C.
What is the InChIKey of (2-bromo-4-pyridinyl)-(3,3,4-trimethylpiperazin-1-yl)methanone?
The InChIKey is HTGULFUZYDJZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c1-13(2)9-17(7-6-16(13)3)12(18)10-4-5-15-11(14)8-10/h4-5,8H,6-7,9H2,1-3H3.
What are the key properties of (2-bromo-4-pyridinyl)-(3,3,4-trimethylpiperazin-1-yl)methanone?
(2-bromo-4-pyridinyl)-(3,3,4-trimethylpiperazin-1-yl)methanone has a molecular weight of 312.21 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-pyridinyl)-(3,3,4-trimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 114037418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).