2-[(3-fluorophenyl)methyl]-6-[2-(2-methoxy-2-methylpropoxy)pyrimidin-5-yl]pyridazin-3-one

C20H21FN4O3 — CID 158268340

IUPAC2-[(3-fluorophenyl)methyl]-6-[2-(2-methoxy-2-methylpropoxy)pyrimidin-5-yl]pyridazin-3-one
SMILESCOC(C)(C)COc1ncc(-c2ccc(=O)n(Cc3cccc(F)c3)n2)cn1
InChIInChI=1S/C20H21FN4O3/c1-20(2,27-3)13-28-19-22-10-15(11-23-19)17-7-8-18(26)25(24-17)12-14-5-4-6-16(21)9-14/h4-11H,12-13H2,1-3H3
InChIKeyYHTCEHZMFDBRAA-UHFFFAOYSA-N
MW384.41 g/mol
LogP2.69
Rot. Bonds7

About 2-[(3-fluorophenyl)methyl]-6-[2-(2-methoxy-2-methylpropoxy)pyrimidin-5-yl]pyridazin-3-one

2-[(3-fluorophenyl)methyl]-6-[2-(2-methoxy-2-methylpropoxy)pyrimidin-5-yl]pyridazin-3-one (PubChem CID 158268340) has the molecular formula C20H21FN4O3 and a molecular weight of 384.41 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-6-[2-(2-methoxy-2-methylpropoxy)pyrimidin-5-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]-6-[2-(2-methoxy-2-methylpropoxy)pyrimidin-5-yl]pyridazin-3-one
PubChem CID158268340
Molecular FormulaC20H21FN4O3
Molecular Weight384.41 g/mol
Exact Mass384.16
IUPAC Name2-[(3-fluorophenyl)methyl]-6-[2-(2-methoxy-2-methylpropoxy)pyrimidin-5-yl]pyridazin-3-one
SMILESCOC(C)(C)COc1ncc(-c2ccc(=O)n(Cc3cccc(F)c3)n2)cn1
InChIInChI=1S/C20H21FN4O3/c1-20(2,27-3)13-28-19-22-10-15(11-23-19)17-7-8-18(26)25(24-17)12-14-5-4-6-16(21)9-14/h4-11H,12-13H2,1-3H3
InChIKeyYHTCEHZMFDBRAA-UHFFFAOYSA-N
XLogP2.69
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3,5-difluorophenyl)methyl]-6-[2-(2,2-difluoro-2-phosphanylethoxy)pyrimidin-5-yl]pyridazin-3-one
CID 170316230
6-(3,4-dimethoxyphenyl)-2-[(3-fluorophenyl)methyl]pyridazin-3-one
CID 7659905
6-[2-(3,3-difluoro-3-iodopropoxy)pyrimidin-5-yl]-2-[(5-fluoro-3-pyridinyl)methyl]pyridazin-3-one
CID 170204533
2-[(3-fluorophenyl)methyl]-6-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyridazin-3-one
CID 159697521
6-[2-(2,2-difluoro-2-phosphanylethoxy)pyrimidin-5-yl]-2-[(2-fluoro-6-phosphanylphenyl)methyl]pyridazin-3-one
CID 170316197
6-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-[(3-fluorophenyl)methyl]pyridazin-3-one
CID 53157284
6-[2-(2,2-difluoropropoxy)pyrimidin-5-yl]-2-(1,3-thiazol-5-ylmethyl)pyridazin-3-one
CID 170283985
2-[[6-(2-fluoropropyl)-3-pyridinyl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one
CID 170204639
6-[2-(2,2-difluoropropoxy)pyrimidin-5-yl]-2-[[3-(methylsulfanylmethyl)-1,2-oxazol-5-yl]methyl]pyridazin-3-one
CID 170283966
2-[(5-fluoro-6-methyl-3-pyridinyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-fluorophenyl)methyl]-6-[2-[methyl(2,2,2-trifluoroethyl)amino]pyrimidin-5-yl]pyridazin-3-one;2-(furan-2-ylmethyl)-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;3-[[6-oxo-3-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-1-yl]methyl]benzonitrile
CID 161294986
2-[(3-aminophenyl)methyl]-6-(3,5-difluorophenyl)pyridazin-3-one;ethane
CID 143480951
2-[[2-(difluoromethyl)-1,3-thiazol-5-yl]methyl]-6-[2-(2-fluoro-2-phosphanylpropoxy)pyrimidin-5-yl]pyridazin-3-one
CID 170284215

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]-6-[2-(2-methoxy-2-methylpropoxy)pyrimidin-5-yl]pyridazin-3-one?
The IUPAC name of 2-[(3-fluorophenyl)methyl]-6-[2-(2-methoxy-2-methylpropoxy)pyrimidin-5-yl]pyridazin-3-one (CID 158268340) is 2-[(3-fluorophenyl)methyl]-6-[2-(2-methoxy-2-methylpropoxy)pyrimidin-5-yl]pyridazin-3-one.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-6-[2-(2-methoxy-2-methylpropoxy)pyrimidin-5-yl]pyridazin-3-one?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]-6-[2-(2-methoxy-2-methylpropoxy)pyrimidin-5-yl]pyridazin-3-one is COC(C)(C)COc1ncc(-c2ccc(=O)n(Cc3cccc(F)c3)n2)cn1.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]-6-[2-(2-methoxy-2-methylpropoxy)pyrimidin-5-yl]pyridazin-3-one?
The InChIKey is YHTCEHZMFDBRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3/c1-20(2,27-3)13-28-19-22-10-15(11-23-19)17-7-8-18(26)25(24-17)12-14-5-4-6-16(21)9-14/h4-11H,12-13H2,1-3H3.
What are the key properties of 2-[(3-fluorophenyl)methyl]-6-[2-(2-methoxy-2-methylpropoxy)pyrimidin-5-yl]pyridazin-3-one?
2-[(3-fluorophenyl)methyl]-6-[2-(2-methoxy-2-methylpropoxy)pyrimidin-5-yl]pyridazin-3-one has a molecular weight of 384.41 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]-6-[2-(2-methoxy-2-methylpropoxy)pyrimidin-5-yl]pyridazin-3-one is sourced from PubChem (CID 158268340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).