[1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl] butanoate

C24H25ClN4O2 — CID 175342086

IUPAC[1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl] butanoate
SMILESCCCC(=O)OC1CCN(c2cc(-c3ccc(Cl)cc3)nc(-c3cccnc3)n2)CC1
InChIInChI=1S/C24H25ClN4O2/c1-2-4-23(30)31-20-10-13-29(14-11-20)22-15-21(17-6-8-19(25)9-7-17)27-24(28-22)18-5-3-12-26-16-18/h3,5-9,12,15-16,20H,2,4,10-11,13-14H2,1H3
InChIKeyZJGYQLUBPMFGSW-UHFFFAOYSA-N
MW436.94 g/mol
LogP5.17
Rot. Bonds6

About [1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl] butanoate

[1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl] butanoate (PubChem CID 175342086) has the molecular formula C24H25ClN4O2 and a molecular weight of 436.94 g/mol. Its IUPAC name is [1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl] butanoate.

Molecular Properties

Compound Name[1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl] butanoate
PubChem CID175342086
Molecular FormulaC24H25ClN4O2
Molecular Weight436.94 g/mol
Exact Mass436.17
IUPAC Name[1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl] butanoate
SMILESCCCC(=O)OC1CCN(c2cc(-c3ccc(Cl)cc3)nc(-c3cccnc3)n2)CC1
InChIInChI=1S/C24H25ClN4O2/c1-2-4-23(30)31-20-10-13-29(14-11-20)22-15-21(17-6-8-19(25)9-7-17)27-24(28-22)18-5-3-12-26-16-18/h3,5-9,12,15-16,20H,2,4,10-11,13-14H2,1H3
InChIKeyZJGYQLUBPMFGSW-UHFFFAOYSA-N
XLogP5.17
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.94
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-chlorophenyl)-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-pyridin-3-ylpyrimidine
CID 156865958
4-(4-chlorophenyl)-6-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2-pyridin-3-ylpyrimidine
CID 175342188
methyl (2S)-1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]pyrrolidine-2-carboxylate
CID 156866200
1-[4-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]ethanol
CID 175823757
[(3S,4S)-1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]-3-fluoropiperidin-4-yl]methanol
CID 156866281
4-(4-chlorophenyl)-6-piperazin-1-yl-2-pyridin-3-ylpyrimidine;hydrochloride
CID 156865983
1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]azepan-3-ol
CID 156865963
1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]-N-methylpiperidin-3-amine
CID 175342252
[1-[6-(2,4-dichlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl]methanol
CID 156865969
[1-[6-(2-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl]methanol
CID 166514811
1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]-4-hydroxy-4-methylpentan-1-one
CID 158336471
1-[2-(3-fluorophenyl)-6-pyridin-3-ylpyrimidin-4-yl]piperidin-4-amine
CID 56767086

Frequently Asked Questions

What is the IUPAC name of [1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl] butanoate?
The IUPAC name of [1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl] butanoate (CID 175342086) is [1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl] butanoate.
What is the SMILES notation for [1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl] butanoate?
The canonical SMILES for [1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl] butanoate is CCCC(=O)OC1CCN(c2cc(-c3ccc(Cl)cc3)nc(-c3cccnc3)n2)CC1.
What is the InChIKey of [1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl] butanoate?
The InChIKey is ZJGYQLUBPMFGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O2/c1-2-4-23(30)31-20-10-13-29(14-11-20)22-15-21(17-6-8-19(25)9-7-17)27-24(28-22)18-5-3-12-26-16-18/h3,5-9,12,15-16,20H,2,4,10-11,13-14H2,1H3.
What are the key properties of [1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl] butanoate?
[1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl] butanoate has a molecular weight of 436.94 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl] butanoate is sourced from PubChem (CID 175342086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).