1-[(2R)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone

C24H24ClFN4O — CID 92616091

IUPAC1-[(2R)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESCN(C)c1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN2C(=O)Cc2ccc(F)cc2)n1
InChIInChI=1S/C24H24ClFN4O/c1-29(2)24-27-15-20(17-7-9-18(25)10-8-17)23(28-24)21-4-3-13-30(21)22(31)14-16-5-11-19(26)12-6-16/h5-12,15,21H,3-4,13-14H2,1-2H3/t21-/m1/s1
InChIKeyCXWDUENAINNZLD-OAQYLSRUSA-N
MW438.93 g/mol
LogP4.91
Rot. Bonds5

About 1-[(2R)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone

1-[(2R)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 92616091) has the molecular formula C24H24ClFN4O and a molecular weight of 438.93 g/mol. Its IUPAC name is 1-[(2R)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(2R)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
PubChem CID92616091
Molecular FormulaC24H24ClFN4O
Molecular Weight438.93 g/mol
Exact Mass438.16
IUPAC Name1-[(2R)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESCN(C)c1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN2C(=O)Cc2ccc(F)cc2)n1
InChIInChI=1S/C24H24ClFN4O/c1-29(2)24-27-15-20(17-7-9-18(25)10-8-17)23(28-24)21-4-3-13-30(21)22(31)14-16-5-11-19(26)12-6-16/h5-12,15,21H,3-4,13-14H2,1-2H3/t21-/m1/s1
InChIKeyCXWDUENAINNZLD-OAQYLSRUSA-N
XLogP4.91
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.93
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 95836984
1-[(2S)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-cyclopentylethanone
CID 92616054
1-[2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 110266094
N-[2-[2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 110266185
2-cyclopentyl-1-[(2S)-2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 92617854
1-[2-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one
CID 110266247
1-[2-[(2R)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 92616361
1-[(2S)-2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 92617728
1-[2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 110266304
1-[(2S)-2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 92618010
1-[(2R)-2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 92607197
2-(3-chlorophenyl)-1-[(2R)-2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]ethanone
CID 95802254

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[(2R)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone (CID 92616091) is 1-[(2R)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[(2R)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[(2R)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone is CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN2C(=O)Cc2ccc(F)cc2)n1.
What is the InChIKey of 1-[(2R)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone?
The InChIKey is CXWDUENAINNZLD-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H24ClFN4O/c1-29(2)24-27-15-20(17-7-9-18(25)10-8-17)23(28-24)21-4-3-13-30(21)22(31)14-16-5-11-19(26)12-6-16/h5-12,15,21H,3-4,13-14H2,1-2H3/t21-/m1/s1.
What are the key properties of 1-[(2R)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone?
1-[(2R)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 438.93 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 92616091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).