6-bromo-1-(4-methoxy-3,5-dimethyl-2-pyridinyl)hexan-3-one

C14H20BrNO2 — CID 106798917

IUPAC6-bromo-1-(4-methoxy-3,5-dimethyl-2-pyridinyl)hexan-3-one
SMILESCOc1c(C)cnc(CCC(=O)CCCBr)c1C
InChIInChI=1S/C14H20BrNO2/c1-10-9-16-13(11(2)14(10)18-3)7-6-12(17)5-4-8-15/h9H,4-8H2,1-3H3
InChIKeyFJBIPKYUYUGJDN-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.38
Rot. Bonds7

About 6-bromo-1-(4-methoxy-3,5-dimethyl-2-pyridinyl)hexan-3-one

6-bromo-1-(4-methoxy-3,5-dimethyl-2-pyridinyl)hexan-3-one (PubChem CID 106798917) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 6-bromo-1-(4-methoxy-3,5-dimethyl-2-pyridinyl)hexan-3-one.

Molecular Properties

Compound Name6-bromo-1-(4-methoxy-3,5-dimethyl-2-pyridinyl)hexan-3-one
PubChem CID106798917
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name6-bromo-1-(4-methoxy-3,5-dimethyl-2-pyridinyl)hexan-3-one
SMILESCOc1c(C)cnc(CCC(=O)CCCBr)c1C
InChIInChI=1S/C14H20BrNO2/c1-10-9-16-13(11(2)14(10)18-3)7-6-12(17)5-4-8-15/h9H,4-8H2,1-3H3
InChIKeyFJBIPKYUYUGJDN-UHFFFAOYSA-N
XLogP3.38
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 6-bromo-1-(4-methoxy-3,5-dimethyl-2-pyridinyl)hexan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyclopropyl-4-(4-methoxy-3,5-dimethyl-2-pyridinyl)butan-1-one
CID 64503130
1-(4-methoxy-3,5-dimethyl-2-pyridinyl)butan-2-one
CID 62620221
1-(4-methoxy-3,5-dimethyl-2-pyridinyl)-4-(methylamino)butan-2-one
CID 116561189
4-methoxy-3,5-dimethyl-2-[2-(oxiran-2-yl)ethyl]pyridine
CID 115410537
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]cyclopropane-1-carboxylic acid
CID 66024192
4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]butanoic acid
CID 43473380
1-(2-bromophenyl)-3-(4-methoxy-3,5-dimethyl-2-pyridinyl)propan-2-one
CID 62829657
2-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-4-methoxy-3,5-dimethylpyridine
CID 80691461
methyl 1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidine-4-carboxylate
CID 62025945
1-(3-bicyclo[3.1.0]hexanyl)-2-(4-methoxy-3,5-dimethyl-2-pyridinyl)ethanone
CID 114968264
7-amino-1-(4-methoxy-3,5-dimethyl-2-pyridinyl)-5-methylheptan-2-one
CID 116581697
2-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-4-methoxy-3,5-dimethylpyridine
CID 115927255

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(4-methoxy-3,5-dimethyl-2-pyridinyl)hexan-3-one?
The IUPAC name of 6-bromo-1-(4-methoxy-3,5-dimethyl-2-pyridinyl)hexan-3-one (CID 106798917) is 6-bromo-1-(4-methoxy-3,5-dimethyl-2-pyridinyl)hexan-3-one.
What is the SMILES notation for 6-bromo-1-(4-methoxy-3,5-dimethyl-2-pyridinyl)hexan-3-one?
The canonical SMILES for 6-bromo-1-(4-methoxy-3,5-dimethyl-2-pyridinyl)hexan-3-one is COc1c(C)cnc(CCC(=O)CCCBr)c1C.
What is the InChIKey of 6-bromo-1-(4-methoxy-3,5-dimethyl-2-pyridinyl)hexan-3-one?
The InChIKey is FJBIPKYUYUGJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-10-9-16-13(11(2)14(10)18-3)7-6-12(17)5-4-8-15/h9H,4-8H2,1-3H3.
What are the key properties of 6-bromo-1-(4-methoxy-3,5-dimethyl-2-pyridinyl)hexan-3-one?
6-bromo-1-(4-methoxy-3,5-dimethyl-2-pyridinyl)hexan-3-one has a molecular weight of 314.22 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-(4-methoxy-3,5-dimethyl-2-pyridinyl)hexan-3-one is sourced from PubChem (CID 106798917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).