2-(2-chlorophenyl)-1-[4-[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone

C22H28ClN5O2 — CID 133299005

IUPAC2-(2-chlorophenyl)-1-[4-[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESO=C(Cc1ccccc1Cl)N1CCN(c2cc(N3CCCC(CO)C3)ncn2)CC1
InChIInChI=1S/C22H28ClN5O2/c23-19-6-2-1-5-18(19)12-22(30)27-10-8-26(9-11-27)20-13-21(25-16-24-20)28-7-3-4-17(14-28)15-29/h1-2,5-6,13,16-17,29H,3-4,7-12,14-15H2
InChIKeyKMHYYMGUMNKWNU-UHFFFAOYSA-N
MW429.95 g/mol
LogP2.23
Rot. Bonds5

About 2-(2-chlorophenyl)-1-[4-[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone

2-(2-chlorophenyl)-1-[4-[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 133299005) has the molecular formula C22H28ClN5O2 and a molecular weight of 429.95 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-1-[4-[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chlorophenyl)-1-[4-[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID133299005
Molecular FormulaC22H28ClN5O2
Molecular Weight429.95 g/mol
Exact Mass429.19
IUPAC Name2-(2-chlorophenyl)-1-[4-[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESO=C(Cc1ccccc1Cl)N1CCN(c2cc(N3CCCC(CO)C3)ncn2)CC1
InChIInChI=1S/C22H28ClN5O2/c23-19-6-2-1-5-18(19)12-22(30)27-10-8-26(9-11-27)20-13-21(25-16-24-20)28-7-3-4-17(14-28)15-29/h1-2,5-6,13,16-17,29H,3-4,7-12,14-15H2
InChIKeyKMHYYMGUMNKWNU-UHFFFAOYSA-N
XLogP2.23
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(2-chlorophenyl)-1-[4-[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-(2-chlorophenyl)-1-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122337187
1-[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 120963862
2-(2-chlorophenyl)-1-[4-(6-ethoxypyrimidin-4-yl)piperazin-1-yl]ethanone
CID 133464156
[1-[6-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol
CID 133299161
2-(2-chlorophenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 62372874
[1-[6-[3-(azepan-1-yl)piperidin-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol
CID 133454449
[1-[6-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol
CID 133465663
2-(2-chlorophenyl)-1-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122341006
[1-[6-[2-(2-phenylethyl)piperidin-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol
CID 133406867
1-[(3R)-3-aminopiperidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 102978347
6-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 60551458
[1-[6-[4-(2,6-dimethylphenoxy)piperidin-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol
CID 133297380

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-1-[4-[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-chlorophenyl)-1-[4-[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 133299005) is 2-(2-chlorophenyl)-1-[4-[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chlorophenyl)-1-[4-[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-chlorophenyl)-1-[4-[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone is O=C(Cc1ccccc1Cl)N1CCN(c2cc(N3CCCC(CO)C3)ncn2)CC1.
What is the InChIKey of 2-(2-chlorophenyl)-1-[4-[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is KMHYYMGUMNKWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O2/c23-19-6-2-1-5-18(19)12-22(30)27-10-8-26(9-11-27)20-13-21(25-16-24-20)28-7-3-4-17(14-28)15-29/h1-2,5-6,13,16-17,29H,3-4,7-12,14-15H2.
What are the key properties of 2-(2-chlorophenyl)-1-[4-[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone?
2-(2-chlorophenyl)-1-[4-[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 429.95 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-1-[4-[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 133299005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).