1-[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone

C19H23FN4O — CID 125013326

IUPAC1-[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESCN(C)Cc1ccnc([C@@H]2CCCN2C(=O)Cc2ccc(F)cc2)n1
InChIInChI=1S/C19H23FN4O/c1-23(2)13-16-9-10-21-19(22-16)17-4-3-11-24(17)18(25)12-14-5-7-15(20)8-6-14/h5-10,17H,3-4,11-13H2,1-2H3/t17-/m0/s1
InChIKeyWELNMNZURMJGPD-KRWDZBQOSA-N
MW342.42 g/mol
LogP2.58
Rot. Bonds5

About 1-[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone

1-[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 125013326) has the molecular formula C19H23FN4O and a molecular weight of 342.42 g/mol. Its IUPAC name is 1-[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
PubChem CID125013326
Molecular FormulaC19H23FN4O
Molecular Weight342.42 g/mol
Exact Mass342.19
IUPAC Name1-[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESCN(C)Cc1ccnc([C@@H]2CCCN2C(=O)Cc2ccc(F)cc2)n1
InChIInChI=1S/C19H23FN4O/c1-23(2)13-16-9-10-21-19(22-16)17-4-3-11-24(17)18(25)12-14-5-7-15(20)8-6-14/h5-10,17H,3-4,11-13H2,1-2H3/t17-/m0/s1
InChIKeyWELNMNZURMJGPD-KRWDZBQOSA-N
XLogP2.58
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-(2-fluorophenyl)methanone
CID 124979411
1-[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 124974232
[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 124998852
[2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 110117162
[(2R)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 124993015
2-[1-[2-(4-fluorophenyl)acetyl]pyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide
CID 110247544
2H-benzotriazol-5-yl-[2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 110117207
N-[[6-(dimethylamino)-2-[1-[2-(4-fluorophenyl)acetyl]piperidin-2-yl]pyrimidin-4-yl]methyl]-N-methylacetamide
CID 110259598
N-[[2-[(2R)-1-[2-(dimethylamino)acetyl]pyrrolidin-2-yl]pyrimidin-4-yl]methyl]acetamide
CID 124953617
1-[(2S)-2-[1-(dimethylamino)pyrrolo[1,2-a]pyrazin-3-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 124961091
1-[2-[(2R)-1-cyclohexylsulfonylpyrrolidin-2-yl]pyrimidin-4-yl]-N,N-dimethylmethanamine
CID 124941723
1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 75841513

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone (CID 125013326) is 1-[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone is CN(C)Cc1ccnc([C@@H]2CCCN2C(=O)Cc2ccc(F)cc2)n1.
What is the InChIKey of 1-[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone?
The InChIKey is WELNMNZURMJGPD-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H23FN4O/c1-23(2)13-16-9-10-21-19(22-16)17-4-3-11-24(17)18(25)12-14-5-7-15(20)8-6-14/h5-10,17H,3-4,11-13H2,1-2H3/t17-/m0/s1.
What are the key properties of 1-[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone?
1-[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 342.42 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 125013326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).