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

C21H27F2N3O — CID 135906350

IUPAC5-butyl-2-[3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-4-methyl-1H-pyrimidin-6-one
SMILESCCCCc1c(C)nc(-c2cccc(CN3CCC(F)(F)CC3)c2)[nH]c1=O
InChIInChI=1S/C21H27F2N3O/c1-3-4-8-18-15(2)24-19(25-20(18)27)17-7-5-6-16(13-17)14-26-11-9-21(22,23)10-12-26/h5-7,13H,3-4,8-12,14H2,1-2H3,(H,24,25,27)
InChIKeyHWJUYSWAOQXMLI-UHFFFAOYSA-N
MW375.46 g/mol
LogP4.32
Rot. Bonds6

About 5-butyl-2-[3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-4-methyl-1H-pyrimidin-6-one

5-butyl-2-[3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135906350) has the molecular formula C21H27F2N3O and a molecular weight of 375.46 g/mol. Its IUPAC name is 5-butyl-2-[3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-butyl-2-[3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID135906350
Molecular FormulaC21H27F2N3O
Molecular Weight375.46 g/mol
Exact Mass375.21
IUPAC Name5-butyl-2-[3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-4-methyl-1H-pyrimidin-6-one
SMILESCCCCc1c(C)nc(-c2cccc(CN3CCC(F)(F)CC3)c2)[nH]c1=O
InChIInChI=1S/C21H27F2N3O/c1-3-4-8-18-15(2)24-19(25-20(18)27)17-7-5-6-16(13-17)14-26-11-9-21(22,23)10-12-26/h5-7,13H,3-4,8-12,14H2,1-2H3,(H,24,25,27)
InChIKeyHWJUYSWAOQXMLI-UHFFFAOYSA-N
XLogP4.32
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 5-butyl-2-[3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-4-methyl-1H-pyrimidin-6-one (CID 135906350) is 5-butyl-2-[3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-butyl-2-[3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-butyl-2-[3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-4-methyl-1H-pyrimidin-6-one is CCCCc1c(C)nc(-c2cccc(CN3CCC(F)(F)CC3)c2)[nH]c1=O.
What is the InChIKey of 5-butyl-2-[3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is HWJUYSWAOQXMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N3O/c1-3-4-8-18-15(2)24-19(25-20(18)27)17-7-5-6-16(13-17)14-26-11-9-21(22,23)10-12-26/h5-7,13H,3-4,8-12,14H2,1-2H3,(H,24,25,27).
What are the key properties of 5-butyl-2-[3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-4-methyl-1H-pyrimidin-6-one?
5-butyl-2-[3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 375.46 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-[3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135906350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).