2-[3-[[4-(3,5-difluorophenyl)pyridazin-3-yl]methyl]phenyl]-5-ethoxypyrimidine

C23H18F2N4O — CID 70922899

IUPAC2-[3-[[4-(3,5-difluorophenyl)pyridazin-3-yl]methyl]phenyl]-5-ethoxypyrimidine
SMILESCCOc1cnc(-c2cccc(Cc3nnccc3-c3cc(F)cc(F)c3)c2)nc1
InChIInChI=1S/C23H18F2N4O/c1-2-30-20-13-26-23(27-14-20)16-5-3-4-15(8-16)9-22-21(6-7-28-29-22)17-10-18(24)12-19(25)11-17/h3-8,10-14H,2,9H2,1H3
InChIKeyIDBRQCGCZBTZTE-UHFFFAOYSA-N
MW404.42 g/mol
LogP4.87
Rot. Bonds6

About 2-[3-[[4-(3,5-difluorophenyl)pyridazin-3-yl]methyl]phenyl]-5-ethoxypyrimidine

2-[3-[[4-(3,5-difluorophenyl)pyridazin-3-yl]methyl]phenyl]-5-ethoxypyrimidine (PubChem CID 70922899) has the molecular formula C23H18F2N4O and a molecular weight of 404.42 g/mol. Its IUPAC name is 2-[3-[[4-(3,5-difluorophenyl)pyridazin-3-yl]methyl]phenyl]-5-ethoxypyrimidine.

Molecular Properties

Compound Name2-[3-[[4-(3,5-difluorophenyl)pyridazin-3-yl]methyl]phenyl]-5-ethoxypyrimidine
PubChem CID70922899
Molecular FormulaC23H18F2N4O
Molecular Weight404.42 g/mol
Exact Mass404.14
IUPAC Name2-[3-[[4-(3,5-difluorophenyl)pyridazin-3-yl]methyl]phenyl]-5-ethoxypyrimidine
SMILESCCOc1cnc(-c2cccc(Cc3nnccc3-c3cc(F)cc(F)c3)c2)nc1
InChIInChI=1S/C23H18F2N4O/c1-2-30-20-13-26-23(27-14-20)16-5-3-4-15(8-16)9-22-21(6-7-28-29-22)17-10-18(24)12-19(25)11-17/h3-8,10-14H,2,9H2,1H3
InChIKeyIDBRQCGCZBTZTE-UHFFFAOYSA-N
XLogP4.87
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(3,5-difluorophenyl)pyridazin-3-yl]methyl]phenyl]-5-ethoxypyrimidine?
The IUPAC name of 2-[3-[[4-(3,5-difluorophenyl)pyridazin-3-yl]methyl]phenyl]-5-ethoxypyrimidine (CID 70922899) is 2-[3-[[4-(3,5-difluorophenyl)pyridazin-3-yl]methyl]phenyl]-5-ethoxypyrimidine.
What is the SMILES notation for 2-[3-[[4-(3,5-difluorophenyl)pyridazin-3-yl]methyl]phenyl]-5-ethoxypyrimidine?
The canonical SMILES for 2-[3-[[4-(3,5-difluorophenyl)pyridazin-3-yl]methyl]phenyl]-5-ethoxypyrimidine is CCOc1cnc(-c2cccc(Cc3nnccc3-c3cc(F)cc(F)c3)c2)nc1.
What is the InChIKey of 2-[3-[[4-(3,5-difluorophenyl)pyridazin-3-yl]methyl]phenyl]-5-ethoxypyrimidine?
The InChIKey is IDBRQCGCZBTZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N4O/c1-2-30-20-13-26-23(27-14-20)16-5-3-4-15(8-16)9-22-21(6-7-28-29-22)17-10-18(24)12-19(25)11-17/h3-8,10-14H,2,9H2,1H3.
What are the key properties of 2-[3-[[4-(3,5-difluorophenyl)pyridazin-3-yl]methyl]phenyl]-5-ethoxypyrimidine?
2-[3-[[4-(3,5-difluorophenyl)pyridazin-3-yl]methyl]phenyl]-5-ethoxypyrimidine has a molecular weight of 404.42 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(3,5-difluorophenyl)pyridazin-3-yl]methyl]phenyl]-5-ethoxypyrimidine is sourced from PubChem (CID 70922899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).