[(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(4-methylpyrimidin-5-yl)methanone

C18H21N3O — CID 124588870

IUPAC[(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
SMILESCc1ncncc1C(=O)N1C[C@@H](c2ccccc2)C(C)(C)C1
InChIInChI=1S/C18H21N3O/c1-13-15(9-19-12-20-13)17(22)21-10-16(18(2,3)11-21)14-7-5-4-6-8-14/h4-9,12,16H,10-11H2,1-3H3/t16-/m0/s1
InChIKeyZXGAAJOZTSCNMQ-INIZCTEOSA-N
MW295.39 g/mol
LogP3.05
Rot. Bonds2

About [(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(4-methylpyrimidin-5-yl)methanone

[(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(4-methylpyrimidin-5-yl)methanone (PubChem CID 124588870) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is [(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(4-methylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
PubChem CID124588870
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name[(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
SMILESCc1ncncc1C(=O)N1C[C@@H](c2ccccc2)C(C)(C)C1
InChIInChI=1S/C18H21N3O/c1-13-15(9-19-12-20-13)17(22)21-10-16(18(2,3)11-21)14-7-5-4-6-8-14/h4-9,12,16H,10-11H2,1-3H3/t16-/m0/s1
InChIKeyZXGAAJOZTSCNMQ-INIZCTEOSA-N
XLogP3.05
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3,5-dimethylimidazol-4-yl)-[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]methanone
CID 126441051
(3,3-dimethyl-4-phenylpyrrolidin-1-yl)-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 119067365
(2,4-dimethyl-1,3-oxazol-5-yl)-[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]methanone
CID 124588885
[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 124570113
[(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 126440527
[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
CID 133112076
(3,3-dimethyl-4-phenylpyrrolidin-1-yl)-(3-phenyl-1,2-oxazol-4-yl)methanone
CID 119074099
[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
CID 110146823
3-[(4S)-3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl]-1-ethyl-6-methylpyridin-2-one
CID 126451422
[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone
CID 124588881
5-[(4R)-3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl]-1H-pyrimidine-2,4-dione
CID 126427938
3-[(3R)-1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid
CID 97200974

Frequently Asked Questions

What is the IUPAC name of [(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(4-methylpyrimidin-5-yl)methanone?
The IUPAC name of [(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(4-methylpyrimidin-5-yl)methanone (CID 124588870) is [(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(4-methylpyrimidin-5-yl)methanone.
What is the SMILES notation for [(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(4-methylpyrimidin-5-yl)methanone?
The canonical SMILES for [(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(4-methylpyrimidin-5-yl)methanone is Cc1ncncc1C(=O)N1C[C@@H](c2ccccc2)C(C)(C)C1.
What is the InChIKey of [(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(4-methylpyrimidin-5-yl)methanone?
The InChIKey is ZXGAAJOZTSCNMQ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21N3O/c1-13-15(9-19-12-20-13)17(22)21-10-16(18(2,3)11-21)14-7-5-4-6-8-14/h4-9,12,16H,10-11H2,1-3H3/t16-/m0/s1.
What are the key properties of [(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(4-methylpyrimidin-5-yl)methanone?
[(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(4-methylpyrimidin-5-yl)methanone has a molecular weight of 295.39 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(4-methylpyrimidin-5-yl)methanone is sourced from PubChem (CID 124588870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).