6-(3,5-difluorophenyl)-2-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]pyridazin-3-one

C22H16F2N4O — CID 68512172

IUPAC6-(3,5-difluorophenyl)-2-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]pyridazin-3-one
SMILESCc1cnc(-c2cccc(Cn3nc(-c4cc(F)cc(F)c4)ccc3=O)c2)nc1
InChIInChI=1S/C22H16F2N4O/c1-14-11-25-22(26-12-14)16-4-2-3-15(7-16)13-28-21(29)6-5-20(27-28)17-8-18(23)10-19(24)9-17/h2-12H,13H2,1H3
InChIKeyXWDNKEHWOTTWBY-UHFFFAOYSA-N
MW390.39 g/mol
LogP4.00
Rot. Bonds4

About 6-(3,5-difluorophenyl)-2-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]pyridazin-3-one

6-(3,5-difluorophenyl)-2-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]pyridazin-3-one (PubChem CID 68512172) has the molecular formula C22H16F2N4O and a molecular weight of 390.39 g/mol. Its IUPAC name is 6-(3,5-difluorophenyl)-2-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-(3,5-difluorophenyl)-2-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]pyridazin-3-one
PubChem CID68512172
Molecular FormulaC22H16F2N4O
Molecular Weight390.39 g/mol
Exact Mass390.13
IUPAC Name6-(3,5-difluorophenyl)-2-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]pyridazin-3-one
SMILESCc1cnc(-c2cccc(Cn3nc(-c4cc(F)cc(F)c4)ccc3=O)c2)nc1
InChIInChI=1S/C22H16F2N4O/c1-14-11-25-22(26-12-14)16-4-2-3-15(7-16)13-28-21(29)6-5-20(27-28)17-8-18(23)10-19(24)9-17/h2-12H,13H2,1H3
InChIKeyXWDNKEHWOTTWBY-UHFFFAOYSA-N
XLogP4.00
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-difluorophenyl)-2-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]pyridazin-3-one?
The IUPAC name of 6-(3,5-difluorophenyl)-2-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]pyridazin-3-one (CID 68512172) is 6-(3,5-difluorophenyl)-2-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-(3,5-difluorophenyl)-2-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]pyridazin-3-one?
The canonical SMILES for 6-(3,5-difluorophenyl)-2-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]pyridazin-3-one is Cc1cnc(-c2cccc(Cn3nc(-c4cc(F)cc(F)c4)ccc3=O)c2)nc1.
What is the InChIKey of 6-(3,5-difluorophenyl)-2-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]pyridazin-3-one?
The InChIKey is XWDNKEHWOTTWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N4O/c1-14-11-25-22(26-12-14)16-4-2-3-15(7-16)13-28-21(29)6-5-20(27-28)17-8-18(23)10-19(24)9-17/h2-12H,13H2,1H3.
What are the key properties of 6-(3,5-difluorophenyl)-2-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]pyridazin-3-one?
6-(3,5-difluorophenyl)-2-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]pyridazin-3-one has a molecular weight of 390.39 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-difluorophenyl)-2-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]pyridazin-3-one is sourced from PubChem (CID 68512172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).