2-[(5-chloro-2-pyridinyl)-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C16H19ClN6O — CID 56812391

IUPAC2-[(5-chloro-2-pyridinyl)-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCN(CC(=O)N1CCN(c2ncccn2)CC1)c1ccc(Cl)cn1
InChIInChI=1S/C16H19ClN6O/c1-21(14-4-3-13(17)11-20-14)12-15(24)22-7-9-23(10-8-22)16-18-5-2-6-19-16/h2-6,11H,7-10,12H2,1H3
InChIKeyXRZBDKVRANJUQL-UHFFFAOYSA-N
MW346.82 g/mol
LogP1.31
Rot. Bonds4

About 2-[(5-chloro-2-pyridinyl)-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-[(5-chloro-2-pyridinyl)-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 56812391) has the molecular formula C16H19ClN6O and a molecular weight of 346.82 g/mol. Its IUPAC name is 2-[(5-chloro-2-pyridinyl)-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(5-chloro-2-pyridinyl)-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID56812391
Molecular FormulaC16H19ClN6O
Molecular Weight346.82 g/mol
Exact Mass346.13
IUPAC Name2-[(5-chloro-2-pyridinyl)-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCN(CC(=O)N1CCN(c2ncccn2)CC1)c1ccc(Cl)cn1
InChIInChI=1S/C16H19ClN6O/c1-21(14-4-3-13(17)11-20-14)12-15(24)22-7-9-23(10-8-22)16-18-5-2-6-19-16/h2-6,11H,7-10,12H2,1H3
InChIKeyXRZBDKVRANJUQL-UHFFFAOYSA-N
XLogP1.31
TPSA65.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-chloro-2-pyridinyl)-methylamino]-1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]ethanone
CID 95350952
1-[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63720121
N-(4-chlorophenyl)-2-[methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]amino]acetamide
CID 8816059
2-(4-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 5163593
2-[(5-chloro-2-pyridinyl)-methylamino]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115775201
2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 9137227
2-[(5-chloro-2-pyridinyl)-methylamino]-1-(1,2-oxazolidin-2-yl)ethanone
CID 113375668
N-methyl-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 35560039
3-[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359399
N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-N-phenylacetamide
CID 113167136
2-[(5-chloro-2-pyridinyl)-methylamino]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 95736584
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 8595561

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-pyridinyl)-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(5-chloro-2-pyridinyl)-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 56812391) is 2-[(5-chloro-2-pyridinyl)-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(5-chloro-2-pyridinyl)-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(5-chloro-2-pyridinyl)-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is CN(CC(=O)N1CCN(c2ncccn2)CC1)c1ccc(Cl)cn1.
What is the InChIKey of 2-[(5-chloro-2-pyridinyl)-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is XRZBDKVRANJUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN6O/c1-21(14-4-3-13(17)11-20-14)12-15(24)22-7-9-23(10-8-22)16-18-5-2-6-19-16/h2-6,11H,7-10,12H2,1H3.
What are the key properties of 2-[(5-chloro-2-pyridinyl)-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-[(5-chloro-2-pyridinyl)-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 346.82 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-pyridinyl)-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 56812391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).