ethyl 4-[[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]amino]benzoate

C20H18FN3O2 — CID 3043888

IUPACethyl 4-[[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(C)nc(-c3cccc(F)c3)n2)cc1
InChIInChI=1S/C20H18FN3O2/c1-3-26-20(25)14-7-9-17(10-8-14)23-18-11-13(2)22-19(24-18)15-5-4-6-16(21)12-15/h4-12H,3H2,1-2H3,(H,22,23,24)
InChIKeyFUJQWCBJXPGYKP-UHFFFAOYSA-N
MW351.38 g/mol
LogP4.51
Rot. Bonds5

About ethyl 4-[[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]amino]benzoate

ethyl 4-[[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]amino]benzoate (PubChem CID 3043888) has the molecular formula C20H18FN3O2 and a molecular weight of 351.38 g/mol. Its IUPAC name is ethyl 4-[[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]amino]benzoate
PubChem CID3043888
Molecular FormulaC20H18FN3O2
Molecular Weight351.38 g/mol
Exact Mass351.14
IUPAC Nameethyl 4-[[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(C)nc(-c3cccc(F)c3)n2)cc1
InChIInChI=1S/C20H18FN3O2/c1-3-26-20(25)14-7-9-17(10-8-14)23-18-11-13(2)22-19(24-18)15-5-4-6-16(21)12-15/h4-12H,3H2,1-2H3,(H,22,23,24)
InChIKeyFUJQWCBJXPGYKP-UHFFFAOYSA-N
XLogP4.51
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]amino]benzoate (CID 3043888) is ethyl 4-[[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2cc(C)nc(-c3cccc(F)c3)n2)cc1.
What is the InChIKey of ethyl 4-[[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]amino]benzoate?
The InChIKey is FUJQWCBJXPGYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O2/c1-3-26-20(25)14-7-9-17(10-8-14)23-18-11-13(2)22-19(24-18)15-5-4-6-16(21)12-15/h4-12H,3H2,1-2H3,(H,22,23,24).
What are the key properties of ethyl 4-[[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]amino]benzoate?
ethyl 4-[[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]amino]benzoate has a molecular weight of 351.38 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 3043888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).