4-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one

C21H20F2N4O — CID 136673578

IUPAC4-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
SMILESO=c1cc([C@@H]2CCCN(Cc3c(F)cccc3F)C2)nc(-c2ccccn2)[nH]1
InChIInChI=1S/C21H20F2N4O/c22-16-6-3-7-17(23)15(16)13-27-10-4-5-14(12-27)19-11-20(28)26-21(25-19)18-8-1-2-9-24-18/h1-3,6-9,11,14H,4-5,10,12-13H2,(H,25,26,28)/t14-/m1/s1
InChIKeyBKSPGTZKPSZBOK-CQSZACIVSA-N
MW382.41 g/mol
LogP3.49
Rot. Bonds4

About 4-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one

4-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one (PubChem CID 136673578) has the molecular formula C21H20F2N4O and a molecular weight of 382.41 g/mol. Its IUPAC name is 4-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
PubChem CID136673578
Molecular FormulaC21H20F2N4O
Molecular Weight382.41 g/mol
Exact Mass382.16
IUPAC Name4-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
SMILESO=c1cc([C@@H]2CCCN(Cc3c(F)cccc3F)C2)nc(-c2ccccn2)[nH]1
InChIInChI=1S/C21H20F2N4O/c22-16-6-3-7-17(23)15(16)13-27-10-4-5-14(12-27)19-11-20(28)26-21(25-19)18-8-1-2-9-24-18/h1-3,6-9,11,14H,4-5,10,12-13H2,(H,25,26,28)/t14-/m1/s1
InChIKeyBKSPGTZKPSZBOK-CQSZACIVSA-N
XLogP3.49
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one with MolForge

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Related Compounds

4-[1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136858529
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-[(2,5-difluorophenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136765806
4-[1-[(2,4-difluorophenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136765796
2-pyridin-2-yl-4-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-1H-pyrimidin-6-one
CID 136765795
2-pyridin-2-yl-4-[(3S)-1-[(2-pyrrolidin-1-ylphenyl)methyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136673596
4-[(2S)-1-[(2,6-difluorophenyl)methyl]piperidin-2-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136682326
4-[(3S)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136682355
4-[1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136858528
4-[(3R)-1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136735076
4-[(3S)-1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136673564

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one (CID 136673578) is 4-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one is O=c1cc([C@@H]2CCCN(Cc3c(F)cccc3F)C2)nc(-c2ccccn2)[nH]1.
What is the InChIKey of 4-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one?
The InChIKey is BKSPGTZKPSZBOK-CQSZACIVSA-N. The full InChI is InChI=1S/C21H20F2N4O/c22-16-6-3-7-17(23)15(16)13-27-10-4-5-14(12-27)19-11-20(28)26-21(25-19)18-8-1-2-9-24-18/h1-3,6-9,11,14H,4-5,10,12-13H2,(H,25,26,28)/t14-/m1/s1.
What are the key properties of 4-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one?
4-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one has a molecular weight of 382.41 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136673578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).