2-(4-chlorophenyl)-1-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone

C22H28ClN5O — CID 56921521

IUPAC2-(4-chlorophenyl)-1-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCc1nc(N2CCCCC2)cc(N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C22H28ClN5O/c1-17-24-20(26-9-3-2-4-10-26)16-21(25-17)27-11-13-28(14-12-27)22(29)15-18-5-7-19(23)8-6-18/h5-8,16H,2-4,9-15H2,1H3
InChIKeyGGTXZDBBYDTYCO-UHFFFAOYSA-N
MW413.95 g/mol
LogP3.32
Rot. Bonds4

About 2-(4-chlorophenyl)-1-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone

2-(4-chlorophenyl)-1-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 56921521) has the molecular formula C22H28ClN5O and a molecular weight of 413.95 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
PubChem CID56921521
Molecular FormulaC22H28ClN5O
Molecular Weight413.95 g/mol
Exact Mass413.20
IUPAC Name2-(4-chlorophenyl)-1-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCc1nc(N2CCCCC2)cc(N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C22H28ClN5O/c1-17-24-20(26-9-3-2-4-10-26)16-21(25-17)27-11-13-28(14-12-27)22(29)15-18-5-7-19(23)8-6-18/h5-8,16H,2-4,9-15H2,1H3
InChIKeyGGTXZDBBYDTYCO-UHFFFAOYSA-N
XLogP3.32
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenyl)-1-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 50945375
2-(4-fluorophenyl)-1-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 50944561
2-(4-chlorophenyl)-1-[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 121090269
2-(4-chlorophenyl)-1-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 121032003
1-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 122340554
2-(2-chlorophenyl)-1-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122341006
1-(azepan-1-yl)-2-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 154829879
1-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone
CID 121035141
2-(4-chlorophenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 71800021
(5-chloro-2-methoxyphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50748492
1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 70703069
2-(4-chlorophenyl)-1-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]ethanone
CID 122281075

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)-1-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone (CID 56921521) is 2-(4-chlorophenyl)-1-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)-1-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone is Cc1nc(N2CCCCC2)cc(N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)n1.
What is the InChIKey of 2-(4-chlorophenyl)-1-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The InChIKey is GGTXZDBBYDTYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O/c1-17-24-20(26-9-3-2-4-10-26)16-21(25-17)27-11-13-28(14-12-27)22(29)15-18-5-7-19(23)8-6-18/h5-8,16H,2-4,9-15H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-1-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
2-(4-chlorophenyl)-1-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 413.95 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 56921521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).