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

C26H25F2N5O2 — CID 59484839

IUPAC6-(3,5-difluorophenyl)-2-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one
SMILESCN(C)CCCOc1cnc(-c2cccc(Cn3nc(-c4cc(F)cc(F)c4)ccc3=O)c2)nc1
InChIInChI=1S/C26H25F2N5O2/c1-32(2)9-4-10-35-23-15-29-26(30-16-23)19-6-3-5-18(11-19)17-33-25(34)8-7-24(31-33)20-12-21(27)14-22(28)13-20/h3,5-8,11-16H,4,9-10,17H2,1-2H3
InChIKeyQWXKBTBMVIBWPV-UHFFFAOYSA-N
MW477.52 g/mol
LogP4.02
Rot. Bonds9

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

6-(3,5-difluorophenyl)-2-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one (PubChem CID 59484839) has the molecular formula C26H25F2N5O2 and a molecular weight of 477.52 g/mol. Its IUPAC name is 6-(3,5-difluorophenyl)-2-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-(3,5-difluorophenyl)-2-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one
PubChem CID59484839
Molecular FormulaC26H25F2N5O2
Molecular Weight477.52 g/mol
Exact Mass477.20
IUPAC Name6-(3,5-difluorophenyl)-2-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one
SMILESCN(C)CCCOc1cnc(-c2cccc(Cn3nc(-c4cc(F)cc(F)c4)ccc3=O)c2)nc1
InChIInChI=1S/C26H25F2N5O2/c1-32(2)9-4-10-35-23-15-29-26(30-16-23)19-6-3-5-18(11-19)17-33-25(34)8-7-24(31-33)20-12-21(27)14-22(28)13-20/h3,5-8,11-16H,4,9-10,17H2,1-2H3
InChIKeyQWXKBTBMVIBWPV-UHFFFAOYSA-N
XLogP4.02
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-difluorophenyl)-2-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one?
The IUPAC name of 6-(3,5-difluorophenyl)-2-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one (CID 59484839) is 6-(3,5-difluorophenyl)-2-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-(3,5-difluorophenyl)-2-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one?
The canonical SMILES for 6-(3,5-difluorophenyl)-2-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one is CN(C)CCCOc1cnc(-c2cccc(Cn3nc(-c4cc(F)cc(F)c4)ccc3=O)c2)nc1.
What is the InChIKey of 6-(3,5-difluorophenyl)-2-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one?
The InChIKey is QWXKBTBMVIBWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N5O2/c1-32(2)9-4-10-35-23-15-29-26(30-16-23)19-6-3-5-18(11-19)17-33-25(34)8-7-24(31-33)20-12-21(27)14-22(28)13-20/h3,5-8,11-16H,4,9-10,17H2,1-2H3.
What are the key properties of 6-(3,5-difluorophenyl)-2-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one?
6-(3,5-difluorophenyl)-2-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one has a molecular weight of 477.52 g/mol, XLogP of 4.02, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-difluorophenyl)-2-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one is sourced from PubChem (CID 59484839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).