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

C20H25ClN4O2 — CID 92617978

IUPAC1-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC[C@@H](c2nc(N(C)C)ncc2-c2ccc(Cl)cc2)C1
InChIInChI=1S/C20H25ClN4O2/c1-24(2)20-22-11-17(14-6-8-16(21)9-7-14)19(23-20)15-5-4-10-25(12-15)18(26)13-27-3/h6-9,11,15H,4-5,10,12-13H2,1-3H3/t15-/m1/s1
InChIKeyOIDIAXYCLOJUIN-OAHLLOKOSA-N
MW388.90 g/mol
LogP3.22
Rot. Bonds5

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

1-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone (PubChem CID 92617978) has the molecular formula C20H25ClN4O2 and a molecular weight of 388.90 g/mol. Its IUPAC name is 1-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone
PubChem CID92617978
Molecular FormulaC20H25ClN4O2
Molecular Weight388.90 g/mol
Exact Mass388.17
IUPAC Name1-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC[C@@H](c2nc(N(C)C)ncc2-c2ccc(Cl)cc2)C1
InChIInChI=1S/C20H25ClN4O2/c1-24(2)20-22-11-17(14-6-8-16(21)9-7-14)19(23-20)15-5-4-10-25(12-15)18(26)13-27-3/h6-9,11,15H,4-5,10,12-13H2,1-3H3/t15-/m1/s1
InChIKeyOIDIAXYCLOJUIN-OAHLLOKOSA-N
XLogP3.22
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl] acetate
CID 124966477
1-[(3S)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-ethoxyethanone
CID 124994728
1-[(3R)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone
CID 125011903
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
1-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 124991508
1-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-3-ylethanone
CID 124964074
2-[2-[(3S)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione
CID 124990726
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-[3-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one
CID 110266496

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone (CID 92617978) is 1-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone is COCC(=O)N1CCC[C@@H](c2nc(N(C)C)ncc2-c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone?
The InChIKey is OIDIAXYCLOJUIN-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H25ClN4O2/c1-24(2)20-22-11-17(14-6-8-16(21)9-7-14)19(23-20)15-5-4-10-25(12-15)18(26)13-27-3/h6-9,11,15H,4-5,10,12-13H2,1-3H3/t15-/m1/s1.
What are the key properties of 1-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone?
1-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone has a molecular weight of 388.90 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 92617978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).