2-fluoro-4-[(6-oxo-1H-pyrimidin-2-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoic acid

C25H21FN4O4 — CID 118454085

IUPAC2-fluoro-4-[(6-oxo-1H-pyrimidin-2-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoic acid
SMILESCC(C)c1ccc(-c2ccc(Oc3cc(C(=O)O)c(F)cc3Cc3nccc(=O)[nH]3)cc2)nn1
InChIInChI=1S/C25H21FN4O4/c1-14(2)20-7-8-21(30-29-20)15-3-5-17(6-4-15)34-22-13-18(25(32)33)19(26)11-16(22)12-23-27-10-9-24(31)28-23/h3-11,13-14H,12H2,1-2H3,(H,32,33)(H,27,28,31)
InChIKeyPRKGJMVMDNCCDE-UHFFFAOYSA-N
MW460.47 g/mol
LogP4.57
Rot. Bonds7

About 2-fluoro-4-[(6-oxo-1H-pyrimidin-2-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoic acid

2-fluoro-4-[(6-oxo-1H-pyrimidin-2-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoic acid (PubChem CID 118454085) has the molecular formula C25H21FN4O4 and a molecular weight of 460.47 g/mol. Its IUPAC name is 2-fluoro-4-[(6-oxo-1H-pyrimidin-2-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[(6-oxo-1H-pyrimidin-2-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoic acid
PubChem CID118454085
Molecular FormulaC25H21FN4O4
Molecular Weight460.47 g/mol
Exact Mass460.15
IUPAC Name2-fluoro-4-[(6-oxo-1H-pyrimidin-2-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoic acid
SMILESCC(C)c1ccc(-c2ccc(Oc3cc(C(=O)O)c(F)cc3Cc3nccc(=O)[nH]3)cc2)nn1
InChIInChI=1S/C25H21FN4O4/c1-14(2)20-7-8-21(30-29-20)15-3-5-17(6-4-15)34-22-13-18(25(32)33)19(26)11-16(22)12-23-27-10-9-24(31)28-23/h3-11,13-14H,12H2,1-2H3,(H,32,33)(H,27,28,31)
InChIKeyPRKGJMVMDNCCDE-UHFFFAOYSA-N
XLogP4.57
TPSA118.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(6-oxo-1H-pyrimidin-2-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoic acid?
The IUPAC name of 2-fluoro-4-[(6-oxo-1H-pyrimidin-2-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoic acid (CID 118454085) is 2-fluoro-4-[(6-oxo-1H-pyrimidin-2-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[(6-oxo-1H-pyrimidin-2-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoic acid?
The canonical SMILES for 2-fluoro-4-[(6-oxo-1H-pyrimidin-2-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoic acid is CC(C)c1ccc(-c2ccc(Oc3cc(C(=O)O)c(F)cc3Cc3nccc(=O)[nH]3)cc2)nn1.
What is the InChIKey of 2-fluoro-4-[(6-oxo-1H-pyrimidin-2-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoic acid?
The InChIKey is PRKGJMVMDNCCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O4/c1-14(2)20-7-8-21(30-29-20)15-3-5-17(6-4-15)34-22-13-18(25(32)33)19(26)11-16(22)12-23-27-10-9-24(31)28-23/h3-11,13-14H,12H2,1-2H3,(H,32,33)(H,27,28,31).
What are the key properties of 2-fluoro-4-[(6-oxo-1H-pyrimidin-2-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoic acid?
2-fluoro-4-[(6-oxo-1H-pyrimidin-2-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoic acid has a molecular weight of 460.47 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(6-oxo-1H-pyrimidin-2-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoic acid is sourced from PubChem (CID 118454085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).