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

C23H25ClN4OS — CID 124964074

IUPAC1-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-3-ylethanone
SMILESCN(C)c1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCN(C(=O)Cc3ccsc3)C2)n1
InChIInChI=1S/C23H25ClN4OS/c1-27(2)23-25-13-20(17-5-7-19(24)8-6-17)22(26-23)18-4-3-10-28(14-18)21(29)12-16-9-11-30-15-16/h5-9,11,13,15,18H,3-4,10,12,14H2,1-2H3/t18-/m1/s1
InChIKeyHUXUBWKNIPETLV-GOSISDBHSA-N
MW441.00 g/mol
LogP4.87
Rot. Bonds5

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

1-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-3-ylethanone (PubChem CID 124964074) has the molecular formula C23H25ClN4OS and a molecular weight of 441.00 g/mol. Its IUPAC name is 1-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-3-ylethanone
PubChem CID124964074
Molecular FormulaC23H25ClN4OS
Molecular Weight441.00 g/mol
Exact Mass440.14
IUPAC Name1-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-3-ylethanone
SMILESCN(C)c1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCN(C(=O)Cc3ccsc3)C2)n1
InChIInChI=1S/C23H25ClN4OS/c1-27(2)23-25-13-20(17-5-7-19(24)8-6-17)22(26-23)18-4-3-10-28(14-18)21(29)12-16-9-11-30-15-16/h5-9,11,13,15,18H,3-4,10,12,14H2,1-2H3/t18-/m1/s1
InChIKeyHUXUBWKNIPETLV-GOSISDBHSA-N
XLogP4.87
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.00
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone
CID 92617978
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-[(3S)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-ethoxyethanone
CID 124994728
[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-morpholin-4-ylethanone
CID 92617470
1-[3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-(2-methylimidazo[1,2-a]pyridin-3-yl)ethanone
CID 110128751
1-[2-[(3S)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 92617363
1-[3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone
CID 110266641
4-[2-[3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl]morpholine-3,5-dione
CID 110128765
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
[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 1-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-3-ylethanone (CID 124964074) is 1-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-3-ylethanone is CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCN(C(=O)Cc3ccsc3)C2)n1.
What is the InChIKey of 1-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-3-ylethanone?
The InChIKey is HUXUBWKNIPETLV-GOSISDBHSA-N. The full InChI is InChI=1S/C23H25ClN4OS/c1-27(2)23-25-13-20(17-5-7-19(24)8-6-17)22(26-23)18-4-3-10-28(14-18)21(29)12-16-9-11-30-15-16/h5-9,11,13,15,18H,3-4,10,12,14H2,1-2H3/t18-/m1/s1.
What are the key properties of 1-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-3-ylethanone?
1-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-3-ylethanone has a molecular weight of 441.00 g/mol, XLogP of 4.87, 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-thiophen-3-ylethanone is sourced from PubChem (CID 124964074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).