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

C16H18F2N4O — CID 135434831

IUPAC4-[(2,6-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one
SMILESCN1CCN(c2nc(Cc3c(F)cccc3F)cc(=O)[nH]2)CC1
InChIInChI=1S/C16H18F2N4O/c1-21-5-7-22(8-6-21)16-19-11(10-15(23)20-16)9-12-13(17)3-2-4-14(12)18/h2-4,10H,5-9H2,1H3,(H,19,20,23)
InChIKeyOTKZQGQMOQEMIQ-UHFFFAOYSA-N
MW320.34 g/mol
LogP1.39
Rot. Bonds3

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

4-[(2,6-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one (PubChem CID 135434831) has the molecular formula C16H18F2N4O and a molecular weight of 320.34 g/mol. Its IUPAC name is 4-[(2,6-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,6-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one
PubChem CID135434831
Molecular FormulaC16H18F2N4O
Molecular Weight320.34 g/mol
Exact Mass320.14
IUPAC Name4-[(2,6-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one
SMILESCN1CCN(c2nc(Cc3c(F)cccc3F)cc(=O)[nH]2)CC1
InChIInChI=1S/C16H18F2N4O/c1-21-5-7-22(8-6-21)16-19-11(10-15(23)20-16)9-12-13(17)3-2-4-14(12)18/h2-4,10H,5-9H2,1H3,(H,19,20,23)
InChIKeyOTKZQGQMOQEMIQ-UHFFFAOYSA-N
XLogP1.39
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,6-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one (CID 135434831) is 4-[(2,6-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,6-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,6-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one is CN1CCN(c2nc(Cc3c(F)cccc3F)cc(=O)[nH]2)CC1.
What is the InChIKey of 4-[(2,6-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one?
The InChIKey is OTKZQGQMOQEMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4O/c1-21-5-7-22(8-6-21)16-19-11(10-15(23)20-16)9-12-13(17)3-2-4-14(12)18/h2-4,10H,5-9H2,1H3,(H,19,20,23).
What are the key properties of 4-[(2,6-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one?
4-[(2,6-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one has a molecular weight of 320.34 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135434831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).