ethyl 2-[[6-(4-fluoroanilino)pyrimidine-4-carbonyl]amino]benzoate

C20H17FN4O3 — CID 109357982

IUPACethyl 2-[[6-(4-fluoroanilino)pyrimidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1cc(Nc2ccc(F)cc2)ncn1
InChIInChI=1S/C20H17FN4O3/c1-2-28-20(27)15-5-3-4-6-16(15)25-19(26)17-11-18(23-12-22-17)24-14-9-7-13(21)8-10-14/h3-12H,2H2,1H3,(H,25,26)(H,22,23,24)
InChIKeyOHOPXSLIMBCEAP-UHFFFAOYSA-N
MW380.38 g/mol
LogP3.79
Rot. Bonds6

About ethyl 2-[[6-(4-fluoroanilino)pyrimidine-4-carbonyl]amino]benzoate

ethyl 2-[[6-(4-fluoroanilino)pyrimidine-4-carbonyl]amino]benzoate (PubChem CID 109357982) has the molecular formula C20H17FN4O3 and a molecular weight of 380.38 g/mol. Its IUPAC name is ethyl 2-[[6-(4-fluoroanilino)pyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[6-(4-fluoroanilino)pyrimidine-4-carbonyl]amino]benzoate
PubChem CID109357982
Molecular FormulaC20H17FN4O3
Molecular Weight380.38 g/mol
Exact Mass380.13
IUPAC Nameethyl 2-[[6-(4-fluoroanilino)pyrimidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1cc(Nc2ccc(F)cc2)ncn1
InChIInChI=1S/C20H17FN4O3/c1-2-28-20(27)15-5-3-4-6-16(15)25-19(26)17-11-18(23-12-22-17)24-14-9-7-13(21)8-10-14/h3-12H,2H2,1H3,(H,25,26)(H,22,23,24)
InChIKeyOHOPXSLIMBCEAP-UHFFFAOYSA-N
XLogP3.79
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[6-(4-cyanoanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109359913
ethyl 2-[[6-[(2,4-difluorophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109359813
ethyl 2-[[6-(2-methylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109355963
ethyl 2-[[6-[(3,5-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109357072
N-(2-ethoxyphenyl)-6-(4-methylanilino)pyrimidine-4-carboxamide
CID 109356224
6-(2-ethoxyanilino)-N-(4-fluorophenyl)pyrimidine-4-carboxamide
CID 109358001
N-(2,3-dimethylphenyl)-6-(4-fluoroanilino)pyrimidine-4-carboxamide
CID 109357205
ethyl 2-[(6-ethoxypyrimidine-4-carbonyl)amino]benzoate
CID 121167557
N-(2-tert-butylphenyl)-6-(4-fluoroanilino)pyrimidine-4-carboxamide
CID 109357752
ethyl 4-[(6-anilinopyrimidine-4-carbonyl)amino]benzoate
CID 109355772
ethyl 2-[[6-(1-phenylethylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109347622
ethyl 2-[(6-methoxypyrimidine-4-carbonyl)amino]benzoate
CID 121167291

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(4-fluoroanilino)pyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[6-(4-fluoroanilino)pyrimidine-4-carbonyl]amino]benzoate (CID 109357982) is ethyl 2-[[6-(4-fluoroanilino)pyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[6-(4-fluoroanilino)pyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[6-(4-fluoroanilino)pyrimidine-4-carbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)c1cc(Nc2ccc(F)cc2)ncn1.
What is the InChIKey of ethyl 2-[[6-(4-fluoroanilino)pyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is OHOPXSLIMBCEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O3/c1-2-28-20(27)15-5-3-4-6-16(15)25-19(26)17-11-18(23-12-22-17)24-14-9-7-13(21)8-10-14/h3-12H,2H2,1H3,(H,25,26)(H,22,23,24).
What are the key properties of ethyl 2-[[6-(4-fluoroanilino)pyrimidine-4-carbonyl]amino]benzoate?
ethyl 2-[[6-(4-fluoroanilino)pyrimidine-4-carbonyl]amino]benzoate has a molecular weight of 380.38 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-(4-fluoroanilino)pyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109357982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).