methyl 4-[[2-[2-(4-fluorophenyl)-6-methylpyrimidin-4-yl]oxyacetyl]amino]benzoate

C21H18FN3O4 — CID 53136850

IUPACmethyl 4-[[2-[2-(4-fluorophenyl)-6-methylpyrimidin-4-yl]oxyacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)COc2cc(C)nc(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C21H18FN3O4/c1-13-11-19(25-20(23-13)14-3-7-16(22)8-4-14)29-12-18(26)24-17-9-5-15(6-10-17)21(27)28-2/h3-11H,12H2,1-2H3,(H,24,26)
InChIKeyHVTHCTZGURCRST-UHFFFAOYSA-N
MW395.39 g/mol
LogP3.40
Rot. Bonds6

About methyl 4-[[2-[2-(4-fluorophenyl)-6-methylpyrimidin-4-yl]oxyacetyl]amino]benzoate

methyl 4-[[2-[2-(4-fluorophenyl)-6-methylpyrimidin-4-yl]oxyacetyl]amino]benzoate (PubChem CID 53136850) has the molecular formula C21H18FN3O4 and a molecular weight of 395.39 g/mol. Its IUPAC name is methyl 4-[[2-[2-(4-fluorophenyl)-6-methylpyrimidin-4-yl]oxyacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[2-(4-fluorophenyl)-6-methylpyrimidin-4-yl]oxyacetyl]amino]benzoate
PubChem CID53136850
Molecular FormulaC21H18FN3O4
Molecular Weight395.39 g/mol
Exact Mass395.13
IUPAC Namemethyl 4-[[2-[2-(4-fluorophenyl)-6-methylpyrimidin-4-yl]oxyacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)COc2cc(C)nc(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C21H18FN3O4/c1-13-11-19(25-20(23-13)14-3-7-16(22)8-4-14)29-12-18(26)24-17-9-5-15(6-10-17)21(27)28-2/h3-11H,12H2,1-2H3,(H,24,26)
InChIKeyHVTHCTZGURCRST-UHFFFAOYSA-N
XLogP3.40
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-[2-(4-fluorophenyl)-6-methylpyrimidin-4-yl]oxyacetyl]amino]benzoate with MolForge

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Related Compounds

N-(4-acetylphenyl)-2-[2-(4-fluorophenyl)-6-methylpyrimidin-4-yl]oxyacetamide
CID 53136848
2-[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]oxy-N-(4-fluorophenyl)acetamide
CID 53136870
2-[2-(4-fluorophenyl)-6-methylpyrimidin-4-yl]oxy-N-(3,4,5-trimethoxyphenyl)acetamide
CID 95922334
N-[(4-fluorophenyl)methyl]-2-[2-(4-fluorophenyl)-6-methylpyrimidin-4-yl]oxyacetamide
CID 53136960
N-(3-ethylphenyl)-2-[6-methyl-2-(4-methylphenyl)pyrimidin-4-yl]oxyacetamide
CID 53136811
N-(5-fluoro-2-methylphenyl)-2-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyacetamide
CID 53136920
N-(3-chlorophenyl)-2-[6-methyl-2-(4-methylphenyl)pyrimidin-4-yl]oxyacetamide
CID 53136820
N-(4-bromo-2-fluorophenyl)-2-[6-methyl-2-(4-methylphenyl)pyrimidin-4-yl]oxyacetamide
CID 53136824
N-(2-methoxyphenyl)-2-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)oxyacetamide
CID 95923161
methyl 4-[[2-[(4-fluorobenzoyl)amino]acetyl]amino]benzoate
CID 112999938
methyl 4-[[2-(3-fluorophenoxy)acetyl]amino]benzoate
CID 7834630
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46682154

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[2-(4-fluorophenyl)-6-methylpyrimidin-4-yl]oxyacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[2-(4-fluorophenyl)-6-methylpyrimidin-4-yl]oxyacetyl]amino]benzoate (CID 53136850) is methyl 4-[[2-[2-(4-fluorophenyl)-6-methylpyrimidin-4-yl]oxyacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[2-(4-fluorophenyl)-6-methylpyrimidin-4-yl]oxyacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[2-(4-fluorophenyl)-6-methylpyrimidin-4-yl]oxyacetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)COc2cc(C)nc(-c3ccc(F)cc3)n2)cc1.
What is the InChIKey of methyl 4-[[2-[2-(4-fluorophenyl)-6-methylpyrimidin-4-yl]oxyacetyl]amino]benzoate?
The InChIKey is HVTHCTZGURCRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O4/c1-13-11-19(25-20(23-13)14-3-7-16(22)8-4-14)29-12-18(26)24-17-9-5-15(6-10-17)21(27)28-2/h3-11H,12H2,1-2H3,(H,24,26).
What are the key properties of methyl 4-[[2-[2-(4-fluorophenyl)-6-methylpyrimidin-4-yl]oxyacetyl]amino]benzoate?
methyl 4-[[2-[2-(4-fluorophenyl)-6-methylpyrimidin-4-yl]oxyacetyl]amino]benzoate has a molecular weight of 395.39 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[2-(4-fluorophenyl)-6-methylpyrimidin-4-yl]oxyacetyl]amino]benzoate is sourced from PubChem (CID 53136850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).