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

C23H30ClN5O2 — CID 92617470

IUPAC1-[(3S)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylethanone
SMILESCN(C)c1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN(C(=O)CN3CCOCC3)C2)n1
InChIInChI=1S/C23H30ClN5O2/c1-27(2)23-25-14-20(17-5-7-19(24)8-6-17)22(26-23)18-4-3-9-29(15-18)21(30)16-28-10-12-31-13-11-28/h5-8,14,18H,3-4,9-13,15-16H2,1-2H3/t18-/m0/s1
InChIKeyGRTCVSLZJKAGKY-SFHVURJKSA-N
MW443.98 g/mol
LogP2.90
Rot. Bonds5

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

1-[(3S)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylethanone (PubChem CID 92617470) has the molecular formula C23H30ClN5O2 and a molecular weight of 443.98 g/mol. Its IUPAC name is 1-[(3S)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylethanone.

Molecular Properties

Compound Name1-[(3S)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylethanone
PubChem CID92617470
Molecular FormulaC23H30ClN5O2
Molecular Weight443.98 g/mol
Exact Mass443.21
IUPAC Name1-[(3S)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylethanone
SMILESCN(C)c1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN(C(=O)CN3CCOCC3)C2)n1
InChIInChI=1S/C23H30ClN5O2/c1-27(2)23-25-14-20(17-5-7-19(24)8-6-17)22(26-23)18-4-3-9-29(15-18)21(30)16-28-10-12-31-13-11-28/h5-8,14,18H,3-4,9-13,15-16H2,1-2H3/t18-/m0/s1
InChIKeyGRTCVSLZJKAGKY-SFHVURJKSA-N
XLogP2.90
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.98
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3S)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylethanone
CID 95806619
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-methoxyethanone
CID 92617978
1-[3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone
CID 110266641
1-[2-[(3S)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 92617363
[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
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-[3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 110266436
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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylethanone?
The IUPAC name of 1-[(3S)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylethanone (CID 92617470) is 1-[(3S)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylethanone.
What is the SMILES notation for 1-[(3S)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylethanone?
The canonical SMILES for 1-[(3S)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylethanone is CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN(C(=O)CN3CCOCC3)C2)n1.
What is the InChIKey of 1-[(3S)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylethanone?
The InChIKey is GRTCVSLZJKAGKY-SFHVURJKSA-N. The full InChI is InChI=1S/C23H30ClN5O2/c1-27(2)23-25-14-20(17-5-7-19(24)8-6-17)22(26-23)18-4-3-9-29(15-18)21(30)16-28-10-12-31-13-11-28/h5-8,14,18H,3-4,9-13,15-16H2,1-2H3/t18-/m0/s1.
What are the key properties of 1-[(3S)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylethanone?
1-[(3S)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylethanone has a molecular weight of 443.98 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylethanone is sourced from PubChem (CID 92617470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).