2-[2-[(3S)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione

C23H25ClN6O3 — CID 124990726

IUPAC2-[2-[(3S)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione
SMILESCN(C)c1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN(C(=O)Cn3[nH]c(=O)ccc3=O)C2)n1
InChIInChI=1S/C23H25ClN6O3/c1-28(2)23-25-12-18(15-5-7-17(24)8-6-15)22(26-23)16-4-3-11-29(13-16)21(33)14-30-20(32)10-9-19(31)27-30/h5-10,12,16H,3-4,11,13-14H2,1-2H3,(H,27,31)/t16-/m0/s1
InChIKeyPDWUXRFWRNYIKS-INIZCTEOSA-N
MW468.95 g/mol
LogP2.12
Rot. Bonds5

About 2-[2-[(3S)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione

2-[2-[(3S)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione (PubChem CID 124990726) has the molecular formula C23H25ClN6O3 and a molecular weight of 468.95 g/mol. Its IUPAC name is 2-[2-[(3S)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione.

Molecular Properties

Compound Name2-[2-[(3S)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione
PubChem CID124990726
Molecular FormulaC23H25ClN6O3
Molecular Weight468.95 g/mol
Exact Mass468.17
IUPAC Name2-[2-[(3S)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione
SMILESCN(C)c1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN(C(=O)Cn3[nH]c(=O)ccc3=O)C2)n1
InChIInChI=1S/C23H25ClN6O3/c1-28(2)23-25-12-18(15-5-7-17(24)8-6-15)22(26-23)16-4-3-11-29(13-16)21(33)14-30-20(32)10-9-19(31)27-30/h5-10,12,16H,3-4,11,13-14H2,1-2H3,(H,27,31)/t16-/m0/s1
InChIKeyPDWUXRFWRNYIKS-INIZCTEOSA-N
XLogP2.12
TPSA104.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.95
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-[(3S)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylethanone
CID 92617470
1-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone
CID 92617978
1-[3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone
CID 110266641
[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-[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
N-[2-[3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl]-N-methylfuran-2-carboxamide
CID 110128781
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-(5-amino-1,3,4-thiadiazol-2-yl)-1-[3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 110128774

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione?
The IUPAC name of 2-[2-[(3S)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione (CID 124990726) is 2-[2-[(3S)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione.
What is the SMILES notation for 2-[2-[(3S)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione?
The canonical SMILES for 2-[2-[(3S)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione is CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN(C(=O)Cn3[nH]c(=O)ccc3=O)C2)n1.
What is the InChIKey of 2-[2-[(3S)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione?
The InChIKey is PDWUXRFWRNYIKS-INIZCTEOSA-N. The full InChI is InChI=1S/C23H25ClN6O3/c1-28(2)23-25-12-18(15-5-7-17(24)8-6-15)22(26-23)16-4-3-11-29(13-16)21(33)14-30-20(32)10-9-19(31)27-30/h5-10,12,16H,3-4,11,13-14H2,1-2H3,(H,27,31)/t16-/m0/s1.
What are the key properties of 2-[2-[(3S)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione?
2-[2-[(3S)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione has a molecular weight of 468.95 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3S)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione is sourced from PubChem (CID 124990726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).