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

C20H19FN4O — CID 136682355

IUPAC4-[(3S)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
SMILESO=c1cc([C@H]2CCN(Cc3cccc(F)c3)C2)nc(-c2ccccn2)[nH]1
InChIInChI=1S/C20H19FN4O/c21-16-5-3-4-14(10-16)12-25-9-7-15(13-25)18-11-19(26)24-20(23-18)17-6-1-2-8-22-17/h1-6,8,10-11,15H,7,9,12-13H2,(H,23,24,26)/t15-/m0/s1
InChIKeyMAIISZHFVLSONJ-HNNXBMFYSA-N
MW350.40 g/mol
LogP2.96
Rot. Bonds4

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

4-[(3S)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one (PubChem CID 136682355) has the molecular formula C20H19FN4O and a molecular weight of 350.40 g/mol. Its IUPAC name is 4-[(3S)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3S)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
PubChem CID136682355
Molecular FormulaC20H19FN4O
Molecular Weight350.40 g/mol
Exact Mass350.15
IUPAC Name4-[(3S)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
SMILESO=c1cc([C@H]2CCN(Cc3cccc(F)c3)C2)nc(-c2ccccn2)[nH]1
InChIInChI=1S/C20H19FN4O/c21-16-5-3-4-14(10-16)12-25-9-7-15(13-25)18-11-19(26)24-20(23-18)17-6-1-2-8-22-17/h1-6,8,10-11,15H,7,9,12-13H2,(H,23,24,26)/t15-/m0/s1
InChIKeyMAIISZHFVLSONJ-HNNXBMFYSA-N
XLogP2.96
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136858527
4-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136765779
4-[1-[(2,4-difluorophenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136765796
4-[1-[(2,5-difluorophenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136765806
4-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136673578
4-[1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136858529
4-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136765591
2-pyridin-2-yl-4-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-1H-pyrimidin-6-one
CID 136765795
4-[(3S)-1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136673564
4-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 135963222
1,3-dimethyl-5-[[4-(6-oxo-2-pyridin-2-yl-1H-pyrimidin-4-yl)piperidin-1-yl]methyl]benzimidazol-2-one
CID 136764000
4-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136765807

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3S)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one (CID 136682355) is 4-[(3S)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3S)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3S)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one is O=c1cc([C@H]2CCN(Cc3cccc(F)c3)C2)nc(-c2ccccn2)[nH]1.
What is the InChIKey of 4-[(3S)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one?
The InChIKey is MAIISZHFVLSONJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H19FN4O/c21-16-5-3-4-14(10-16)12-25-9-7-15(13-25)18-11-19(26)24-20(23-18)17-6-1-2-8-22-17/h1-6,8,10-11,15H,7,9,12-13H2,(H,23,24,26)/t15-/m0/s1.
What are the key properties of 4-[(3S)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one?
4-[(3S)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one has a molecular weight of 350.40 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136682355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).