2-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one

C21H20F2N4O — CID 135966207

IUPAC2-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one
SMILESO=c1cc(-c2cccnc2)nc(-c2ccc(CN3CCC(F)(F)CC3)cc2)[nH]1
InChIInChI=1S/C21H20F2N4O/c22-21(23)7-10-27(11-8-21)14-15-3-5-16(6-4-15)20-25-18(12-19(28)26-20)17-2-1-9-24-13-17/h1-6,9,12-13H,7-8,10-11,14H2,(H,25,26,28)
InChIKeyBIFGUVXZQMMTQU-UHFFFAOYSA-N
MW382.41 g/mol
LogP3.73
Rot. Bonds4

About 2-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one

2-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one (PubChem CID 135966207) has the molecular formula C21H20F2N4O and a molecular weight of 382.41 g/mol. Its IUPAC name is 2-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one
PubChem CID135966207
Molecular FormulaC21H20F2N4O
Molecular Weight382.41 g/mol
Exact Mass382.16
IUPAC Name2-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one
SMILESO=c1cc(-c2cccnc2)nc(-c2ccc(CN3CCC(F)(F)CC3)cc2)[nH]1
InChIInChI=1S/C21H20F2N4O/c22-21(23)7-10-27(11-8-21)14-15-3-5-16(6-4-15)20-25-18(12-19(28)26-20)17-2-1-9-24-13-17/h1-6,9,12-13H,7-8,10-11,14H2,(H,25,26,28)
InChIKeyBIFGUVXZQMMTQU-UHFFFAOYSA-N
XLogP3.73
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 ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 135966306
2-[4-[[3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 135987008
3-[(4,4-difluoropiperidin-1-yl)methyl]pyridine
CID 117007748
2-[4-(piperidin-1-ylmethyl)phenyl]-4-pyridin-4-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid)
CID 154890395
2-(3-fluorophenyl)-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 136668740
2-[2-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-4-pyridin-2-yl-1H-pyrimidin-6-one
CID 135912982
2-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 136681607
2-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 136891299
4-[1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one
CID 136765736
2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid)
CID 154891318
2-pyridin-3-yl-4-[(3R)-1-(thiophen-3-ylmethyl)piperidin-3-yl]-1H-pyrimidin-6-one
CID 136673538
2-pyridin-3-yl-4-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1H-pyrimidin-6-one
CID 136797457

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one (CID 135966207) is 2-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one is O=c1cc(-c2cccnc2)nc(-c2ccc(CN3CCC(F)(F)CC3)cc2)[nH]1.
What is the InChIKey of 2-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one?
The InChIKey is BIFGUVXZQMMTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O/c22-21(23)7-10-27(11-8-21)14-15-3-5-16(6-4-15)20-25-18(12-19(28)26-20)17-2-1-9-24-13-17/h1-6,9,12-13H,7-8,10-11,14H2,(H,25,26,28).
What are the key properties of 2-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one?
2-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one has a molecular weight of 382.41 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 135966207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).