ethyl 2-[[6-(2-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoate

C20H19FN4O2 — CID 112877855

IUPACethyl 2-[[6-(2-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1cc(Nc2ccccc2F)nc(C)n1
InChIInChI=1S/C20H19FN4O2/c1-3-27-20(26)14-8-4-6-10-16(14)24-18-12-19(23-13(2)22-18)25-17-11-7-5-9-15(17)21/h4-12H,3H2,1-2H3,(H2,22,23,24,25)
InChIKeyRTOWGCORSOVYII-UHFFFAOYSA-N
MW366.40 g/mol
LogP4.59
Rot. Bonds6

About ethyl 2-[[6-(2-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoate

ethyl 2-[[6-(2-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoate (PubChem CID 112877855) has the molecular formula C20H19FN4O2 and a molecular weight of 366.40 g/mol. Its IUPAC name is ethyl 2-[[6-(2-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[6-(2-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoate
PubChem CID112877855
Molecular FormulaC20H19FN4O2
Molecular Weight366.40 g/mol
Exact Mass366.15
IUPAC Nameethyl 2-[[6-(2-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1cc(Nc2ccccc2F)nc(C)n1
InChIInChI=1S/C20H19FN4O2/c1-3-27-20(26)14-8-4-6-10-16(14)24-18-12-19(23-13(2)22-18)25-17-11-7-5-9-15(17)21/h4-12H,3H2,1-2H3,(H2,22,23,24,25)
InChIKeyRTOWGCORSOVYII-UHFFFAOYSA-N
XLogP4.59
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[2-methyl-6-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-4-yl]amino]benzoate
CID 112879132
ethyl 2-[[2-methyl-6-(propylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109360363
ethyl 2-[[6-[3-(dimethylamino)propylamino]-2-methylpyrimidin-4-yl]amino]benzoate
CID 112870680
ethyl 2-[[2-methyl-6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112871899
ethyl 2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]benzoate
CID 112868961
methyl 2-[[6-(2-ethoxyanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878454
ethyl 5-amino-2-(2-fluoroanilino)benzoate
CID 61305653
methyl 2-[[6-(2-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866797
ethyl 2-[[5-(2-fluoroanilino)pyrazine-2-carbonyl]amino]benzoate
CID 109292458
ethyl 2-[[6-(2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112877285
methyl 2-[[4-(2-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112929325
4-N-(2-fluorophenyl)-6-N,2-dimethylpyrimidine-4,6-diamine
CID 80761101

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(2-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[6-(2-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoate (CID 112877855) is ethyl 2-[[6-(2-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[6-(2-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[6-(2-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1cc(Nc2ccccc2F)nc(C)n1.
What is the InChIKey of ethyl 2-[[6-(2-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoate?
The InChIKey is RTOWGCORSOVYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2/c1-3-27-20(26)14-8-4-6-10-16(14)24-18-12-19(23-13(2)22-18)25-17-11-7-5-9-15(17)21/h4-12H,3H2,1-2H3,(H2,22,23,24,25).
What are the key properties of ethyl 2-[[6-(2-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoate?
ethyl 2-[[6-(2-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoate has a molecular weight of 366.40 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-(2-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112877855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).