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

C24H18FN5O3 — CID 137333643

IUPACmethyl 2-acetamido-5-[6-(4-fluorophenyl)-2-pyrimidin-2-ylpyrimidin-4-yl]benzoate
SMILESCOC(=O)c1cc(-c2cc(-c3ccc(F)cc3)nc(-c3ncccn3)n2)ccc1NC(C)=O
InChIInChI=1S/C24H18FN5O3/c1-14(31)28-19-9-6-16(12-18(19)24(32)33-2)21-13-20(15-4-7-17(25)8-5-15)29-23(30-21)22-26-10-3-11-27-22/h3-13H,1-2H3,(H,28,31)
InChIKeyKTWNPYHPHZFVKK-UHFFFAOYSA-N
MW443.44 g/mol
LogP4.15
Rot. Bonds5

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

methyl 2-acetamido-5-[6-(4-fluorophenyl)-2-pyrimidin-2-ylpyrimidin-4-yl]benzoate (PubChem CID 137333643) has the molecular formula C24H18FN5O3 and a molecular weight of 443.44 g/mol. Its IUPAC name is methyl 2-acetamido-5-[6-(4-fluorophenyl)-2-pyrimidin-2-ylpyrimidin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-acetamido-5-[6-(4-fluorophenyl)-2-pyrimidin-2-ylpyrimidin-4-yl]benzoate
PubChem CID137333643
Molecular FormulaC24H18FN5O3
Molecular Weight443.44 g/mol
Exact Mass443.14
IUPAC Namemethyl 2-acetamido-5-[6-(4-fluorophenyl)-2-pyrimidin-2-ylpyrimidin-4-yl]benzoate
SMILESCOC(=O)c1cc(-c2cc(-c3ccc(F)cc3)nc(-c3ncccn3)n2)ccc1NC(C)=O
InChIInChI=1S/C24H18FN5O3/c1-14(31)28-19-9-6-16(12-18(19)24(32)33-2)21-13-20(15-4-7-17(25)8-5-15)29-23(30-21)22-26-10-3-11-27-22/h3-13H,1-2H3,(H,28,31)
InChIKeyKTWNPYHPHZFVKK-UHFFFAOYSA-N
XLogP4.15
TPSA106.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-5-[6-(4-fluorophenyl)-2-pyrimidin-2-ylpyrimidin-4-yl]benzoate?
The IUPAC name of methyl 2-acetamido-5-[6-(4-fluorophenyl)-2-pyrimidin-2-ylpyrimidin-4-yl]benzoate (CID 137333643) is methyl 2-acetamido-5-[6-(4-fluorophenyl)-2-pyrimidin-2-ylpyrimidin-4-yl]benzoate.
What is the SMILES notation for methyl 2-acetamido-5-[6-(4-fluorophenyl)-2-pyrimidin-2-ylpyrimidin-4-yl]benzoate?
The canonical SMILES for methyl 2-acetamido-5-[6-(4-fluorophenyl)-2-pyrimidin-2-ylpyrimidin-4-yl]benzoate is COC(=O)c1cc(-c2cc(-c3ccc(F)cc3)nc(-c3ncccn3)n2)ccc1NC(C)=O.
What is the InChIKey of methyl 2-acetamido-5-[6-(4-fluorophenyl)-2-pyrimidin-2-ylpyrimidin-4-yl]benzoate?
The InChIKey is KTWNPYHPHZFVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN5O3/c1-14(31)28-19-9-6-16(12-18(19)24(32)33-2)21-13-20(15-4-7-17(25)8-5-15)29-23(30-21)22-26-10-3-11-27-22/h3-13H,1-2H3,(H,28,31).
What are the key properties of methyl 2-acetamido-5-[6-(4-fluorophenyl)-2-pyrimidin-2-ylpyrimidin-4-yl]benzoate?
methyl 2-acetamido-5-[6-(4-fluorophenyl)-2-pyrimidin-2-ylpyrimidin-4-yl]benzoate has a molecular weight of 443.44 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-5-[6-(4-fluorophenyl)-2-pyrimidin-2-ylpyrimidin-4-yl]benzoate is sourced from PubChem (CID 137333643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).