[(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone

C23H23ClN4O — CID 95816109

IUPAC[(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
SMILESCN(C)c1cccc(C(=O)N2CCC[C@H]2c2ccnc(-c3cccc(Cl)c3)n2)c1
InChIInChI=1S/C23H23ClN4O/c1-27(2)19-9-4-7-17(15-19)23(29)28-13-5-10-21(28)20-11-12-25-22(26-20)16-6-3-8-18(24)14-16/h3-4,6-9,11-12,14-15,21H,5,10,13H2,1-2H3/t21-/m0/s1
InChIKeyUPSKKCWBZQVSDZ-NRFANRHFSA-N
MW406.92 g/mol
LogP4.84
Rot. Bonds4

About [(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone

[(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone (PubChem CID 95816109) has the molecular formula C23H23ClN4O and a molecular weight of 406.92 g/mol. Its IUPAC name is [(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
PubChem CID95816109
Molecular FormulaC23H23ClN4O
Molecular Weight406.92 g/mol
Exact Mass406.16
IUPAC Name[(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
SMILESCN(C)c1cccc(C(=O)N2CCC[C@H]2c2ccnc(-c3cccc(Cl)c3)n2)c1
InChIInChI=1S/C23H23ClN4O/c1-27(2)19-9-4-7-17(15-19)23(29)28-13-5-10-21(28)20-11-12-25-22(26-20)16-6-3-8-18(24)14-16/h3-4,6-9,11-12,14-15,21H,5,10,13H2,1-2H3/t21-/m0/s1
InChIKeyUPSKKCWBZQVSDZ-NRFANRHFSA-N
XLogP4.84
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.92
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone
CID 110253708
[(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[1-[(1-methylpiperidin-4-yl)methyl]pyrazol-4-yl]methanone
CID 124954827
1-[(2R)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-[methyl(pyridin-3-ylmethyl)amino]propan-1-one
CID 124973857
1-[(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-[methyl(pyridin-3-ylmethyl)amino]propan-1-one
CID 124973858
(3-chlorophenyl)-(2-pyridin-2-ylpyrrolidin-1-yl)methanone
CID 47380034
[(2R)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
CID 125018250
[(2R)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[2-(imidazol-1-ylmethyl)phenyl]methanone
CID 125023413
1-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
CID 110094941
[(2R)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 129453661
[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[4-(oxan-4-yl)morpholin-3-yl]methanone
CID 110151570
[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[1-(pyridin-3-ylmethyl)piperidin-4-yl]methanone
CID 110122581
5-[(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-5-oxo-N-pyridin-2-ylpentanamide
CID 125025705

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone?
The IUPAC name of [(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone (CID 95816109) is [(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone.
What is the SMILES notation for [(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone?
The canonical SMILES for [(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone is CN(C)c1cccc(C(=O)N2CCC[C@H]2c2ccnc(-c3cccc(Cl)c3)n2)c1.
What is the InChIKey of [(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone?
The InChIKey is UPSKKCWBZQVSDZ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H23ClN4O/c1-27(2)19-9-4-7-17(15-19)23(29)28-13-5-10-21(28)20-11-12-25-22(26-20)16-6-3-8-18(24)14-16/h3-4,6-9,11-12,14-15,21H,5,10,13H2,1-2H3/t21-/m0/s1.
What are the key properties of [(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone?
[(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone has a molecular weight of 406.92 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone is sourced from PubChem (CID 95816109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).