ethyl 2-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidine-5-carboxylate

C24H18F2N4O3 — CID 25173290

IUPACethyl 2-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cccc(Cn3nc(-c4cc(F)cc(F)c4)ccc3=O)c2)nc1
InChIInChI=1S/C24H18F2N4O3/c1-2-33-24(32)18-12-27-23(28-13-18)16-5-3-4-15(8-16)14-30-22(31)7-6-21(29-30)17-9-19(25)11-20(26)10-17/h3-13H,2,14H2,1H3
InChIKeyUASFNWPZPLWWIL-UHFFFAOYSA-N
MW448.43 g/mol
LogP3.87
Rot. Bonds6

About ethyl 2-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidine-5-carboxylate

ethyl 2-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidine-5-carboxylate (PubChem CID 25173290) has the molecular formula C24H18F2N4O3 and a molecular weight of 448.43 g/mol. Its IUPAC name is ethyl 2-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidine-5-carboxylate
PubChem CID25173290
Molecular FormulaC24H18F2N4O3
Molecular Weight448.43 g/mol
Exact Mass448.13
IUPAC Nameethyl 2-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cccc(Cn3nc(-c4cc(F)cc(F)c4)ccc3=O)c2)nc1
InChIInChI=1S/C24H18F2N4O3/c1-2-33-24(32)18-12-27-23(28-13-18)16-5-3-4-15(8-16)14-30-22(31)7-6-21(29-30)17-9-19(25)11-20(26)10-17/h3-13H,2,14H2,1H3
InChIKeyUASFNWPZPLWWIL-UHFFFAOYSA-N
XLogP3.87
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidine-5-carboxylate with MolForge

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Related Compounds

2-[(3-aminophenyl)methyl]-6-(3,5-difluorophenyl)pyridazin-3-one;ethane
CID 143480951
6-(3,5-difluorophenyl)-2-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one
CID 59484948
carbamoyl 3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]benzenecarboximidate
CID 143623690
[amino-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]methylidene]azanium
CID 59484841
6-(3,5-difluorophenyl)-2-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]pyridazin-3-one
CID 59534559
2-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-6-(1H-pyrazol-5-yl)pyridazin-3-one
CID 68507479
6-(3,5-difluorophenyl)-2-[[3-[5-[(5-methyl-5-azatricyclo[4.3.0.01,4]nonan-8-yl)oxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one
CID 71039079
6-(3,5-difluorophenyl)-2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]pyridazin-3-one
CID 24830125
6-(3,5-difluorophenyl)-2-[[3-(1H-pyrrol-2-yl)phenyl]methyl]pyridazin-3-one
CID 141268505
2-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one
CID 68508570
5-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3H-1,3,4-oxadiazol-2-one
CID 24830281
N-(4-aminobutyl)-2-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]pyrimidine-5-carboxamide
CID 25173699

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidine-5-carboxylate (CID 25173290) is ethyl 2-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2cccc(Cn3nc(-c4cc(F)cc(F)c4)ccc3=O)c2)nc1.
What is the InChIKey of ethyl 2-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidine-5-carboxylate?
The InChIKey is UASFNWPZPLWWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N4O3/c1-2-33-24(32)18-12-27-23(28-13-18)16-5-3-4-15(8-16)14-30-22(31)7-6-21(29-30)17-9-19(25)11-20(26)10-17/h3-13H,2,14H2,1H3.
What are the key properties of ethyl 2-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidine-5-carboxylate?
ethyl 2-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidine-5-carboxylate has a molecular weight of 448.43 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 25173290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).