4-[(2,6-difluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one

C17H19F2N3O — CID 135846077

IUPAC4-[(2,6-difluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one
SMILESCC1CCN(c2nc(Cc3c(F)cccc3F)cc(=O)[nH]2)CC1
InChIInChI=1S/C17H19F2N3O/c1-11-5-7-22(8-6-11)17-20-12(10-16(23)21-17)9-13-14(18)3-2-4-15(13)19/h2-4,10-11H,5-9H2,1H3,(H,20,21,23)
InChIKeyTULOOWRCQKUPEU-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.88
Rot. Bonds3

About 4-[(2,6-difluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one

4-[(2,6-difluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one (PubChem CID 135846077) has the molecular formula C17H19F2N3O and a molecular weight of 319.36 g/mol. Its IUPAC name is 4-[(2,6-difluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,6-difluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one
PubChem CID135846077
Molecular FormulaC17H19F2N3O
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name4-[(2,6-difluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one
SMILESCC1CCN(c2nc(Cc3c(F)cccc3F)cc(=O)[nH]2)CC1
InChIInChI=1S/C17H19F2N3O/c1-11-5-7-22(8-6-11)17-20-12(10-16(23)21-17)9-13-14(18)3-2-4-15(13)19/h2-4,10-11H,5-9H2,1H3,(H,20,21,23)
InChIKeyTULOOWRCQKUPEU-UHFFFAOYSA-N
XLogP2.88
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,6-difluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one (CID 135846077) is 4-[(2,6-difluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,6-difluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,6-difluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one is CC1CCN(c2nc(Cc3c(F)cccc3F)cc(=O)[nH]2)CC1.
What is the InChIKey of 4-[(2,6-difluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one?
The InChIKey is TULOOWRCQKUPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3O/c1-11-5-7-22(8-6-11)17-20-12(10-16(23)21-17)9-13-14(18)3-2-4-15(13)19/h2-4,10-11H,5-9H2,1H3,(H,20,21,23).
What are the key properties of 4-[(2,6-difluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one?
4-[(2,6-difluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one has a molecular weight of 319.36 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-difluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135846077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).