[2-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl] acetate

C21H25ClN4O3 — CID 124966477

IUPAC[2-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)N1CCC[C@@H](c2nc(N(C)C)ncc2-c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H25ClN4O3/c1-14(27)29-13-19(28)26-10-4-5-16(12-26)20-18(11-23-21(24-20)25(2)3)15-6-8-17(22)9-7-15/h6-9,11,16H,4-5,10,12-13H2,1-3H3/t16-/m1/s1
InChIKeyIMCZBWHVVATYJB-MRXNPFEDSA-N
MW416.91 g/mol
LogP3.13
Rot. Bonds5

About [2-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl] acetate

[2-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl] acetate (PubChem CID 124966477) has the molecular formula C21H25ClN4O3 and a molecular weight of 416.91 g/mol. Its IUPAC name is [2-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl] acetate
PubChem CID124966477
Molecular FormulaC21H25ClN4O3
Molecular Weight416.91 g/mol
Exact Mass416.16
IUPAC Name[2-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)N1CCC[C@@H](c2nc(N(C)C)ncc2-c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H25ClN4O3/c1-14(27)29-13-19(28)26-10-4-5-16(12-26)20-18(11-23-21(24-20)25(2)3)15-6-8-17(22)9-7-15/h6-9,11,16H,4-5,10,12-13H2,1-3H3/t16-/m1/s1
InChIKeyIMCZBWHVVATYJB-MRXNPFEDSA-N
XLogP3.13
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone
CID 92617978
1-[(3S)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-ethoxyethanone
CID 124994728
1-[(3S)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylethanone
CID 92617470
1-[2-[(3S)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 92617363
4-[2-[3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl]morpholine-3,5-dione
CID 110128765
1-[3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone
CID 110266641
2-(5-amino-1,3,4-thiadiazol-2-yl)-1-[3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 110128774
1-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-3-ylethanone
CID 124964074
1-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 124991508
2-[2-[(3S)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione
CID 124990726
1-[(3R)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone
CID 125011903
[3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 110266472

Frequently Asked Questions

What is the IUPAC name of [2-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl] acetate (CID 124966477) is [2-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)N1CCC[C@@H](c2nc(N(C)C)ncc2-c2ccc(Cl)cc2)C1.
What is the InChIKey of [2-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl] acetate?
The InChIKey is IMCZBWHVVATYJB-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H25ClN4O3/c1-14(27)29-13-19(28)26-10-4-5-16(12-26)20-18(11-23-21(24-20)25(2)3)15-6-8-17(22)9-7-15/h6-9,11,16H,4-5,10,12-13H2,1-3H3/t16-/m1/s1.
What are the key properties of [2-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl] acetate?
[2-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl] acetate has a molecular weight of 416.91 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 124966477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).