methyl 2-acetamido-5-[6-(4-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]benzoate

C25H19FN4O3 — CID 137333644

IUPACmethyl 2-acetamido-5-[6-(4-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]benzoate
SMILESCOC(=O)c1cc(-c2cc(-c3ccc(F)cc3)nc(-c3cccnc3)n2)ccc1NC(C)=O
InChIInChI=1S/C25H19FN4O3/c1-15(31)28-21-10-7-17(12-20(21)25(32)33-2)23-13-22(16-5-8-19(26)9-6-16)29-24(30-23)18-4-3-11-27-14-18/h3-14H,1-2H3,(H,28,31)
InChIKeyDKDZGEUAIXOUEY-UHFFFAOYSA-N
MW442.45 g/mol
LogP4.76
Rot. Bonds5

About methyl 2-acetamido-5-[6-(4-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]benzoate

methyl 2-acetamido-5-[6-(4-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]benzoate (PubChem CID 137333644) has the molecular formula C25H19FN4O3 and a molecular weight of 442.45 g/mol. Its IUPAC name is methyl 2-acetamido-5-[6-(4-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-acetamido-5-[6-(4-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]benzoate
PubChem CID137333644
Molecular FormulaC25H19FN4O3
Molecular Weight442.45 g/mol
Exact Mass442.14
IUPAC Namemethyl 2-acetamido-5-[6-(4-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]benzoate
SMILESCOC(=O)c1cc(-c2cc(-c3ccc(F)cc3)nc(-c3cccnc3)n2)ccc1NC(C)=O
InChIInChI=1S/C25H19FN4O3/c1-15(31)28-21-10-7-17(12-20(21)25(32)33-2)23-13-22(16-5-8-19(26)9-6-16)29-24(30-23)18-4-3-11-27-14-18/h3-14H,1-2H3,(H,28,31)
InChIKeyDKDZGEUAIXOUEY-UHFFFAOYSA-N
XLogP4.76
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-acetamido-5-[6-(4-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]benzoate with MolForge

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Related Compounds

Bisanilinopyrimidine, 3n
CID 70702127
Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 11620871
methyl 3-[[9-(4,6-dimethylpyrimidin-2-yl)-1-oxo-2,9-diazaspiro[5.5]undecan-2-yl]methyl]-1H-indole-5-carboxylate
CID 56970421
Methyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate
CID 1418188
3-(2-Pyridin-3-yl-quinazolin-4-ylamino)-benzoic acid methyl ester
CID 1186125
2-({2-[(4-Carboxyphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 698343
2-({2-[(3-Fluoro-4-methylphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647258
4-{[4-(Biphenyl-2-Ylamino)pyrimidin-2-Yl]amino}benzoic Acid
CID 56587962
Bisanilinopyrimidine, 3j
CID 70702125
Ethyl 4-((2-(pyridin-3-yl)quinazolin-4-yl)amino)benzoate
CID 1186128
4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-yl}-5H-pyrimido[5,4-b]indole-8-carboxylic acid methyl ester
CID 11247947
ethyl 4-(3-(2-aminoquinazolin-6-yl)-4-methyl-2-oxopyridin-1(2H)-yl)benzoate
CID 24879244

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-5-[6-(4-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]benzoate?
The IUPAC name of methyl 2-acetamido-5-[6-(4-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]benzoate (CID 137333644) is methyl 2-acetamido-5-[6-(4-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]benzoate.
What is the SMILES notation for methyl 2-acetamido-5-[6-(4-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]benzoate?
The canonical SMILES for methyl 2-acetamido-5-[6-(4-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]benzoate is COC(=O)c1cc(-c2cc(-c3ccc(F)cc3)nc(-c3cccnc3)n2)ccc1NC(C)=O.
What is the InChIKey of methyl 2-acetamido-5-[6-(4-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]benzoate?
The InChIKey is DKDZGEUAIXOUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O3/c1-15(31)28-21-10-7-17(12-20(21)25(32)33-2)23-13-22(16-5-8-19(26)9-6-16)29-24(30-23)18-4-3-11-27-14-18/h3-14H,1-2H3,(H,28,31).
What are the key properties of methyl 2-acetamido-5-[6-(4-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]benzoate?
methyl 2-acetamido-5-[6-(4-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]benzoate has a molecular weight of 442.45 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-5-[6-(4-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]benzoate is sourced from PubChem (CID 137333644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).