methyl 2-fluoro-4-[(6-oxopyrimidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate

C26H23FN4O4 — CID 118454251

IUPACmethyl 2-fluoro-4-[(6-oxopyrimidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate
SMILESCOC(=O)c1cc(Oc2ccc(-c3ccc(C(C)C)nn3)cc2)c(Cn2cnccc2=O)cc1F
InChIInChI=1S/C26H23FN4O4/c1-16(2)22-8-9-23(30-29-22)17-4-6-19(7-5-17)35-24-13-20(26(33)34-3)21(27)12-18(24)14-31-15-28-11-10-25(31)32/h4-13,15-16H,14H2,1-3H3
InChIKeyOCIBLTDMZINIKH-UHFFFAOYSA-N
MW474.49 g/mol
LogP4.59
Rot. Bonds7

About methyl 2-fluoro-4-[(6-oxopyrimidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate

methyl 2-fluoro-4-[(6-oxopyrimidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate (PubChem CID 118454251) has the molecular formula C26H23FN4O4 and a molecular weight of 474.49 g/mol. Its IUPAC name is methyl 2-fluoro-4-[(6-oxopyrimidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[(6-oxopyrimidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate
PubChem CID118454251
Molecular FormulaC26H23FN4O4
Molecular Weight474.49 g/mol
Exact Mass474.17
IUPAC Namemethyl 2-fluoro-4-[(6-oxopyrimidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate
SMILESCOC(=O)c1cc(Oc2ccc(-c3ccc(C(C)C)nn3)cc2)c(Cn2cnccc2=O)cc1F
InChIInChI=1S/C26H23FN4O4/c1-16(2)22-8-9-23(30-29-22)17-4-6-19(7-5-17)35-24-13-20(26(33)34-3)21(27)12-18(24)14-31-15-28-11-10-25(31)32/h4-13,15-16H,14H2,1-3H3
InChIKeyOCIBLTDMZINIKH-UHFFFAOYSA-N
XLogP4.59
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-fluoro-4-[(6-oxopyrimidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[(6-oxopyrimidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate?
The IUPAC name of methyl 2-fluoro-4-[(6-oxopyrimidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate (CID 118454251) is methyl 2-fluoro-4-[(6-oxopyrimidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[(6-oxopyrimidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[(6-oxopyrimidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate is COC(=O)c1cc(Oc2ccc(-c3ccc(C(C)C)nn3)cc2)c(Cn2cnccc2=O)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[(6-oxopyrimidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate?
The InChIKey is OCIBLTDMZINIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O4/c1-16(2)22-8-9-23(30-29-22)17-4-6-19(7-5-17)35-24-13-20(26(33)34-3)21(27)12-18(24)14-31-15-28-11-10-25(31)32/h4-13,15-16H,14H2,1-3H3.
What are the key properties of methyl 2-fluoro-4-[(6-oxopyrimidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate?
methyl 2-fluoro-4-[(6-oxopyrimidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate has a molecular weight of 474.49 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[(6-oxopyrimidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate is sourced from PubChem (CID 118454251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).