4-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-2-pyrrolidin-1-yl-1H-pyrimidin-6-one

C19H23FN4O — CID 136681420

IUPAC4-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-2-pyrrolidin-1-yl-1H-pyrimidin-6-one
SMILESO=c1cc([C@H]2CCN(Cc3ccc(F)cc3)C2)nc(N2CCCC2)[nH]1
InChIInChI=1S/C19H23FN4O/c20-16-5-3-14(4-6-16)12-23-10-7-15(13-23)17-11-18(25)22-19(21-17)24-8-1-2-9-24/h3-6,11,15H,1-2,7-10,12-13H2,(H,21,22,25)/t15-/m0/s1
InChIKeyJSPZOCLXLZWWRB-HNNXBMFYSA-N
MW342.42 g/mol
LogP2.50
Rot. Bonds4

About 4-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-2-pyrrolidin-1-yl-1H-pyrimidin-6-one

4-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-2-pyrrolidin-1-yl-1H-pyrimidin-6-one (PubChem CID 136681420) has the molecular formula C19H23FN4O and a molecular weight of 342.42 g/mol. Its IUPAC name is 4-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-2-pyrrolidin-1-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-2-pyrrolidin-1-yl-1H-pyrimidin-6-one
PubChem CID136681420
Molecular FormulaC19H23FN4O
Molecular Weight342.42 g/mol
Exact Mass342.19
IUPAC Name4-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-2-pyrrolidin-1-yl-1H-pyrimidin-6-one
SMILESO=c1cc([C@H]2CCN(Cc3ccc(F)cc3)C2)nc(N2CCCC2)[nH]1
InChIInChI=1S/C19H23FN4O/c20-16-5-3-14(4-6-16)12-23-10-7-15(13-23)17-11-18(25)22-19(21-17)24-8-1-2-9-24/h3-6,11,15H,1-2,7-10,12-13H2,(H,21,22,25)/t15-/m0/s1
InChIKeyJSPZOCLXLZWWRB-HNNXBMFYSA-N
XLogP2.50
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-4-[(3R)-1-[(4-pyrrolidin-1-ylphenyl)methyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 136763695
4-[(3R)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 136681421
2-piperidin-1-yl-4-[(3R)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 135963374
4-cyclopentyl-2-piperidin-1-yl-1H-pyrimidin-6-one
CID 136729575
4-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136765779
2-(azepan-1-yl)-4-(1-benzyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one
CID 136881801
methane;4-[1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-yl]-2-piperidin-1-yl-1H-pyrimidin-6-one;4-[1-[(6-methyl-3-pyridinyl)methyl]piperidin-4-yl]-2-piperidin-1-yl-1H-pyrimidin-6-one
CID 158360030
2-morpholin-4-yl-4-[(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136764145
4-[1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]piperidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 136765667
2-morpholin-4-yl-4-[(3R)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 136673603
2-piperidin-1-yl-4-[(3S)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136735481
2-(3-methylpiperidin-1-yl)-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one
CID 136671333

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-2-pyrrolidin-1-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-2-pyrrolidin-1-yl-1H-pyrimidin-6-one (CID 136681420) is 4-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-2-pyrrolidin-1-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-2-pyrrolidin-1-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-2-pyrrolidin-1-yl-1H-pyrimidin-6-one is O=c1cc([C@H]2CCN(Cc3ccc(F)cc3)C2)nc(N2CCCC2)[nH]1.
What is the InChIKey of 4-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-2-pyrrolidin-1-yl-1H-pyrimidin-6-one?
The InChIKey is JSPZOCLXLZWWRB-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23FN4O/c20-16-5-3-14(4-6-16)12-23-10-7-15(13-23)17-11-18(25)22-19(21-17)24-8-1-2-9-24/h3-6,11,15H,1-2,7-10,12-13H2,(H,21,22,25)/t15-/m0/s1.
What are the key properties of 4-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-2-pyrrolidin-1-yl-1H-pyrimidin-6-one?
4-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-2-pyrrolidin-1-yl-1H-pyrimidin-6-one has a molecular weight of 342.42 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-2-pyrrolidin-1-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136681420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).