methyl 2-acetamido-5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]benzoate

C21H18FN3O3 — CID 137333605

IUPACmethyl 2-acetamido-5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]benzoate
SMILESCOC(=O)c1cc(-c2cc(-c3ccc(F)cc3)nc(C)n2)ccc1NC(C)=O
InChIInChI=1S/C21H18FN3O3/c1-12-23-19(14-4-7-16(22)8-5-14)11-20(24-12)15-6-9-18(25-13(2)26)17(10-15)21(27)28-3/h4-11H,1-3H3,(H,25,26)
InChIKeyOXJLUTSZLLMSTA-UHFFFAOYSA-N
MW379.39 g/mol
LogP4.00
Rot. Bonds4

About methyl 2-acetamido-5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]benzoate

methyl 2-acetamido-5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]benzoate (PubChem CID 137333605) has the molecular formula C21H18FN3O3 and a molecular weight of 379.39 g/mol. Its IUPAC name is methyl 2-acetamido-5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-acetamido-5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]benzoate
PubChem CID137333605
Molecular FormulaC21H18FN3O3
Molecular Weight379.39 g/mol
Exact Mass379.13
IUPAC Namemethyl 2-acetamido-5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]benzoate
SMILESCOC(=O)c1cc(-c2cc(-c3ccc(F)cc3)nc(C)n2)ccc1NC(C)=O
InChIInChI=1S/C21H18FN3O3/c1-12-23-19(14-4-7-16(22)8-5-14)11-20(24-12)15-6-9-18(25-13(2)26)17(10-15)21(27)28-3/h4-11H,1-3H3,(H,25,26)
InChIKeyOXJLUTSZLLMSTA-UHFFFAOYSA-N
XLogP4.00
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-acetamido-5-fluorobenzoate
CID 60786102
methyl 2-acetamido-5-[6-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-2-methylpyrimidin-4-yl]benzoate
CID 137333641
methyl 2-acetamido-5-[6-(3,4-dimethoxyphenyl)-2-phenylpyrimidin-4-yl]benzoate
CID 137333660
ethyl 2-acetamido-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]benzoate
CID 139267356
methyl 6-(4-fluorophenyl)-4-oxo-3H-pyrido[3,2-d]pyrimidine-8-carboxylate
CID 169243031
methyl 2-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]benzoate
CID 45030489
dimethyl 4-acetamidobenzene-1,3-dicarboxylate
CID 2802943
methyl 2-(4-chlorophenyl)-6-(4-fluorophenyl)pyridine-4-carboxylate
CID 44722916
methyl 2-[[3-(4-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]benzoate
CID 17096031
methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate
CID 718672
methyl 5-fluoro-2-(propanoylamino)benzoate
CID 60787953
ethane;methyl 2-chloro-6-(4-fluorophenyl)pyridine-4-carboxylate
CID 144796191

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]benzoate?
The IUPAC name of methyl 2-acetamido-5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]benzoate (CID 137333605) is methyl 2-acetamido-5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]benzoate.
What is the SMILES notation for methyl 2-acetamido-5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]benzoate?
The canonical SMILES for methyl 2-acetamido-5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]benzoate is COC(=O)c1cc(-c2cc(-c3ccc(F)cc3)nc(C)n2)ccc1NC(C)=O.
What is the InChIKey of methyl 2-acetamido-5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]benzoate?
The InChIKey is OXJLUTSZLLMSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3/c1-12-23-19(14-4-7-16(22)8-5-14)11-20(24-12)15-6-9-18(25-13(2)26)17(10-15)21(27)28-3/h4-11H,1-3H3,(H,25,26).
What are the key properties of methyl 2-acetamido-5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]benzoate?
methyl 2-acetamido-5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]benzoate has a molecular weight of 379.39 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]benzoate is sourced from PubChem (CID 137333605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).