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

C22H25ClN6O — CID 110266641

IUPAC1-[3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone
SMILESCN(C)c1ncc(-c2ccc(Cl)cc2)c(C2CCCN(C(=O)Cn3cccn3)C2)n1
InChIInChI=1S/C22H25ClN6O/c1-27(2)22-24-13-19(16-6-8-18(23)9-7-16)21(26-22)17-5-3-11-28(14-17)20(30)15-29-12-4-10-25-29/h4,6-10,12-13,17H,3,5,11,14-15H2,1-2H3
InChIKeyBMDCTZPPYKNRCE-UHFFFAOYSA-N
MW424.94 g/mol
LogP3.47
Rot. Bonds5

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

1-[3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone (PubChem CID 110266641) has the molecular formula C22H25ClN6O and a molecular weight of 424.94 g/mol. Its IUPAC name is 1-[3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone.

Molecular Properties

Compound Name1-[3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone
PubChem CID110266641
Molecular FormulaC22H25ClN6O
Molecular Weight424.94 g/mol
Exact Mass424.18
IUPAC Name1-[3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone
SMILESCN(C)c1ncc(-c2ccc(Cl)cc2)c(C2CCCN(C(=O)Cn3cccn3)C2)n1
InChIInChI=1S/C22H25ClN6O/c1-27(2)22-24-13-19(16-6-8-18(23)9-7-16)21(26-22)17-5-3-11-28(14-17)20(30)15-29-12-4-10-25-29/h4,6-10,12-13,17H,3,5,11,14-15H2,1-2H3
InChIKeyBMDCTZPPYKNRCE-UHFFFAOYSA-N
XLogP3.47
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.94
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 124991508
1-[(3S)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylethanone
CID 92617470
1-[(3S)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-ethoxyethanone
CID 124994728
1-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone
CID 92617978
4-[2-[3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl]morpholine-3,5-dione
CID 110128765
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-(2-methylimidazo[1,2-a]pyridin-3-yl)ethanone
CID 110128751
[2-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl] acetate
CID 124966477
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
1-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-3-ylethanone
CID 124964074
2-[3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 110266436

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone?
The IUPAC name of 1-[3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone (CID 110266641) is 1-[3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone.
What is the SMILES notation for 1-[3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone?
The canonical SMILES for 1-[3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone is CN(C)c1ncc(-c2ccc(Cl)cc2)c(C2CCCN(C(=O)Cn3cccn3)C2)n1.
What is the InChIKey of 1-[3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone?
The InChIKey is BMDCTZPPYKNRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O/c1-27(2)22-24-13-19(16-6-8-18(23)9-7-16)21(26-22)17-5-3-11-28(14-17)20(30)15-29-12-4-10-25-29/h4,6-10,12-13,17H,3,5,11,14-15H2,1-2H3.
What are the key properties of 1-[3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone?
1-[3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone has a molecular weight of 424.94 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone is sourced from PubChem (CID 110266641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).