2-[[2-chloro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]acetaldehyde

C12H16ClN3O2 — CID 118097276

IUPAC2-[[2-chloro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]acetaldehyde
SMILESCN1CCN(c2ccc(OCC=O)c(Cl)n2)CC1
InChIInChI=1S/C12H16ClN3O2/c1-15-4-6-16(7-5-15)11-3-2-10(12(13)14-11)18-9-8-17/h2-3,8H,4-7,9H2,1H3
InChIKeyYGZWILYAFVNBOB-UHFFFAOYSA-N
MW269.73 g/mol
LogP1.06
Rot. Bonds4

About 2-[[2-chloro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]acetaldehyde

2-[[2-chloro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]acetaldehyde (PubChem CID 118097276) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is 2-[[2-chloro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]acetaldehyde.

Molecular Properties

Compound Name2-[[2-chloro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]acetaldehyde
PubChem CID118097276
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC Name2-[[2-chloro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]acetaldehyde
SMILESCN1CCN(c2ccc(OCC=O)c(Cl)n2)CC1
InChIInChI=1S/C12H16ClN3O2/c1-15-4-6-16(7-5-15)11-3-2-10(12(13)14-11)18-9-8-17/h2-3,8H,4-7,9H2,1H3
InChIKeyYGZWILYAFVNBOB-UHFFFAOYSA-N
XLogP1.06
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-5-(4-methylpiperazin-1-yl)pyrazine-2-carbaldehyde
CID 123546066
2-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-4-(4-methylpiperazin-1-yl)pyrimidine
CID 166601472
1-(2-chloropyrimidin-4-yl)-4-methyl-1,4-diazepane
CID 62343451
2-[[2-chloro-6-(3-methoxy-3-methylazetidin-1-yl)-3-pyridinyl]oxy]acetic acid
CID 118097200
1-[5-(chloromethyl)-2-pyridinyl]-4-methylpiperazine;hydrochloride
CID 133058572
4-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 25128833
N-(3-chloro-4-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 112888005
N-(5-chloro-2-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 112888006
5-[4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-ethylpyrimidine;formic acid
CID 171697749
3-chloro-6-(4-methylpiperazin-1-yl)pyridazine-4-carboxylic acid
CID 117102868
N,N-diethyl-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 112887954
1-methyl-4-[6-(2-methylpropoxy)-2-pyridinyl]piperazine;hydrochloride
CID 117069096

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]acetaldehyde?
The IUPAC name of 2-[[2-chloro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]acetaldehyde (CID 118097276) is 2-[[2-chloro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]acetaldehyde.
What is the SMILES notation for 2-[[2-chloro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]acetaldehyde?
The canonical SMILES for 2-[[2-chloro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]acetaldehyde is CN1CCN(c2ccc(OCC=O)c(Cl)n2)CC1.
What is the InChIKey of 2-[[2-chloro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]acetaldehyde?
The InChIKey is YGZWILYAFVNBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2/c1-15-4-6-16(7-5-15)11-3-2-10(12(13)14-11)18-9-8-17/h2-3,8H,4-7,9H2,1H3.
What are the key properties of 2-[[2-chloro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]acetaldehyde?
2-[[2-chloro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]acetaldehyde has a molecular weight of 269.73 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]acetaldehyde is sourced from PubChem (CID 118097276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).