6-[[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione

C18H22FN3O2 — CID 95578957

IUPAC6-[[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(CN2CCC[C@H]2Cc2ccc(F)cc2)cc(=O)n(C)c1=O
InChIInChI=1S/C18H22FN3O2/c1-20-16(11-17(23)21(2)18(20)24)12-22-9-3-4-15(22)10-13-5-7-14(19)8-6-13/h5-8,11,15H,3-4,9-10,12H2,1-2H3/t15-/m0/s1
InChIKeyTVKQENNPDKHZTQ-HNNXBMFYSA-N
MW331.39 g/mol
LogP1.43
Rot. Bonds4

About 6-[[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione

6-[[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 95578957) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is 6-[[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID95578957
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name6-[[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(CN2CCC[C@H]2Cc2ccc(F)cc2)cc(=O)n(C)c1=O
InChIInChI=1S/C18H22FN3O2/c1-20-16(11-17(23)21(2)18(20)24)12-22-9-3-4-15(22)10-13-5-7-14(19)8-6-13/h5-8,11,15H,3-4,9-10,12H2,1-2H3/t15-/m0/s1
InChIKeyTVKQENNPDKHZTQ-HNNXBMFYSA-N
XLogP1.43
TPSA47.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione with MolForge

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Related Compounds

6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 112734010
4-[[(2R)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1-methylpyridin-2-one
CID 94632207
6-[[(2R)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 100848655
1,3-dimethyl-6-[(2-methylpiperidin-1-yl)methyl]pyrimidine-2,4-dione
CID 42890000
6-[[(2R)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 95270913
6-[[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 95307044
methyl (2R)-1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]piperidine-2-carboxylate
CID 79835424
[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methanamine
CID 14709038
5-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine
CID 120899075
[3-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120751343
N-[[1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]propan-2-amine
CID 62580001
methyl 1-[[(2R)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-triazole-3-carboxylate
CID 94810663

Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-[[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione (CID 95578957) is 6-[[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-[[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-[[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione is Cn1c(CN2CCC[C@H]2Cc2ccc(F)cc2)cc(=O)n(C)c1=O.
What is the InChIKey of 6-[[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is TVKQENNPDKHZTQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-20-16(11-17(23)21(2)18(20)24)12-22-9-3-4-15(22)10-13-5-7-14(19)8-6-13/h5-8,11,15H,3-4,9-10,12H2,1-2H3/t15-/m0/s1.
What are the key properties of 6-[[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione?
6-[[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 331.39 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 95578957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).