N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide

C23H28ClN5O2 — CID 78821648

IUPACN-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
SMILESCN(C(=O)CN1CCN(c2ncccn2)CC1)C1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C23H28ClN5O2/c1-27(23(10-5-4-9-20(23)30)18-7-2-3-8-19(18)24)21(31)17-28-13-15-29(16-14-28)22-25-11-6-12-26-22/h2-3,6-8,11-12H,4-5,9-10,13-17H2,1H3
InChIKeyJLGPSXMBZVLBSF-UHFFFAOYSA-N
MW441.96 g/mol
LogP2.75
Rot. Bonds5

About N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide

N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide (PubChem CID 78821648) has the molecular formula C23H28ClN5O2 and a molecular weight of 441.96 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
PubChem CID78821648
Molecular FormulaC23H28ClN5O2
Molecular Weight441.96 g/mol
Exact Mass441.19
IUPAC NameN-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
SMILESCN(C(=O)CN1CCN(c2ncccn2)CC1)C1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C23H28ClN5O2/c1-27(23(10-5-4-9-20(23)30)18-7-2-3-8-19(18)24)21(31)17-28-13-15-29(16-14-28)22-25-11-6-12-26-22/h2-3,6-8,11-12H,4-5,9-10,13-17H2,1H3
InChIKeyJLGPSXMBZVLBSF-UHFFFAOYSA-N
XLogP2.75
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide?
The IUPAC name of N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide (CID 78821648) is N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide is CN(C(=O)CN1CCN(c2ncccn2)CC1)C1(c2ccccc2Cl)CCCCC1=O.
What is the InChIKey of N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide?
The InChIKey is JLGPSXMBZVLBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O2/c1-27(23(10-5-4-9-20(23)30)18-7-2-3-8-19(18)24)21(31)17-28-13-15-29(16-14-28)22-25-11-6-12-26-22/h2-3,6-8,11-12H,4-5,9-10,13-17H2,1H3.
What are the key properties of N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide?
N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide has a molecular weight of 441.96 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide is sourced from PubChem (CID 78821648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).