1-(3,5-difluorophenyl)-3-[[3-[5-(oxan-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one

C27H24F2N4O3 — CID 70871363

IUPAC1-(3,5-difluorophenyl)-3-[[3-[5-(oxan-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one
SMILESO=c1ccn(-c2cc(F)cc(F)c2)nc1Cc1cccc(-c2ncc(OCC3CCOCC3)cn2)c1
InChIInChI=1S/C27H24F2N4O3/c28-21-12-22(29)14-23(13-21)33-7-4-26(34)25(32-33)11-19-2-1-3-20(10-19)27-30-15-24(16-31-27)36-17-18-5-8-35-9-6-18/h1-4,7,10,12-16,18H,5-6,8-9,11,17H2
InChIKeyGCQGLSRFVFIBIF-UHFFFAOYSA-N
MW490.51 g/mol
LogP4.36
Rot. Bonds7

About 1-(3,5-difluorophenyl)-3-[[3-[5-(oxan-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one

1-(3,5-difluorophenyl)-3-[[3-[5-(oxan-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one (PubChem CID 70871363) has the molecular formula C27H24F2N4O3 and a molecular weight of 490.51 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-3-[[3-[5-(oxan-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-3-[[3-[5-(oxan-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one
PubChem CID70871363
Molecular FormulaC27H24F2N4O3
Molecular Weight490.51 g/mol
Exact Mass490.18
IUPAC Name1-(3,5-difluorophenyl)-3-[[3-[5-(oxan-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one
SMILESO=c1ccn(-c2cc(F)cc(F)c2)nc1Cc1cccc(-c2ncc(OCC3CCOCC3)cn2)c1
InChIInChI=1S/C27H24F2N4O3/c28-21-12-22(29)14-23(13-21)33-7-4-26(34)25(32-33)11-19-2-1-3-20(10-19)27-30-15-24(16-31-27)36-17-18-5-8-35-9-6-18/h1-4,7,10,12-16,18H,5-6,8-9,11,17H2
InChIKeyGCQGLSRFVFIBIF-UHFFFAOYSA-N
XLogP4.36
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-3-[[3-[5-(oxan-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one?
The IUPAC name of 1-(3,5-difluorophenyl)-3-[[3-[5-(oxan-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one (CID 70871363) is 1-(3,5-difluorophenyl)-3-[[3-[5-(oxan-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one.
What is the SMILES notation for 1-(3,5-difluorophenyl)-3-[[3-[5-(oxan-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one?
The canonical SMILES for 1-(3,5-difluorophenyl)-3-[[3-[5-(oxan-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one is O=c1ccn(-c2cc(F)cc(F)c2)nc1Cc1cccc(-c2ncc(OCC3CCOCC3)cn2)c1.
What is the InChIKey of 1-(3,5-difluorophenyl)-3-[[3-[5-(oxan-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one?
The InChIKey is GCQGLSRFVFIBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N4O3/c28-21-12-22(29)14-23(13-21)33-7-4-26(34)25(32-33)11-19-2-1-3-20(10-19)27-30-15-24(16-31-27)36-17-18-5-8-35-9-6-18/h1-4,7,10,12-16,18H,5-6,8-9,11,17H2.
What are the key properties of 1-(3,5-difluorophenyl)-3-[[3-[5-(oxan-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one?
1-(3,5-difluorophenyl)-3-[[3-[5-(oxan-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one has a molecular weight of 490.51 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-3-[[3-[5-(oxan-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one is sourced from PubChem (CID 70871363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).