ethyl 3-[[2-(3-ethoxycarbonylanilino)-5-fluoropyrimidin-4-yl]amino]benzoate

C22H21FN4O4 — CID 22060542

IUPACethyl 3-[[2-(3-ethoxycarbonylanilino)-5-fluoropyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2ncc(F)c(Nc3cccc(C(=O)OCC)c3)n2)c1
InChIInChI=1S/C22H21FN4O4/c1-3-30-20(28)14-7-5-9-16(11-14)25-19-18(23)13-24-22(27-19)26-17-10-6-8-15(12-17)21(29)31-4-2/h5-13H,3-4H2,1-2H3,(H2,24,25,26,27)
InChIKeyJEUKFMFSSWMALM-UHFFFAOYSA-N
MW424.43 g/mol
LogP4.46
Rot. Bonds8

About ethyl 3-[[2-(3-ethoxycarbonylanilino)-5-fluoropyrimidin-4-yl]amino]benzoate

ethyl 3-[[2-(3-ethoxycarbonylanilino)-5-fluoropyrimidin-4-yl]amino]benzoate (PubChem CID 22060542) has the molecular formula C22H21FN4O4 and a molecular weight of 424.43 g/mol. Its IUPAC name is ethyl 3-[[2-(3-ethoxycarbonylanilino)-5-fluoropyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-(3-ethoxycarbonylanilino)-5-fluoropyrimidin-4-yl]amino]benzoate
PubChem CID22060542
Molecular FormulaC22H21FN4O4
Molecular Weight424.43 g/mol
Exact Mass424.15
IUPAC Nameethyl 3-[[2-(3-ethoxycarbonylanilino)-5-fluoropyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2ncc(F)c(Nc3cccc(C(=O)OCC)c3)n2)c1
InChIInChI=1S/C22H21FN4O4/c1-3-30-20(28)14-7-5-9-16(11-14)25-19-18(23)13-24-22(27-19)26-17-10-6-8-15(12-17)21(29)31-4-2/h5-13H,3-4H2,1-2H3,(H2,24,25,26,27)
InChIKeyJEUKFMFSSWMALM-UHFFFAOYSA-N
XLogP4.46
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[[2-(3-ethoxycarbonylanilino)-5-fluoropyrimidin-4-yl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Anthranilic acid, N-(2-anilino-4-pyrimidinyl)-
CID 55970
4,4'-(Pyrimidine-2,4-diyldiimino)dibenzoic acid
CID 779302
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 55
CID 5327901
Methyl 4-Chloro-3-{[(2-Methoxy-7-Oxo-7,8-Dihydropyrido[2,3-D]pyrimidin-6-Yl)carbonyl]amino}benzoate
CID 57524821
Bisanilinopyrimidine, 3n
CID 70702127
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-(3-Carboxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 4663984
2-{[2-(Cyclohexylmethoxy)pyrimidin-4-yl]amino}benzoic acid
CID 23647244
2-({2-[(2-Fluorophenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647254
2-({2-[(3-Fluorophenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647255
2-({2-[(4-Fluorophenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647256

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(3-ethoxycarbonylanilino)-5-fluoropyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-(3-ethoxycarbonylanilino)-5-fluoropyrimidin-4-yl]amino]benzoate (CID 22060542) is ethyl 3-[[2-(3-ethoxycarbonylanilino)-5-fluoropyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-(3-ethoxycarbonylanilino)-5-fluoropyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-(3-ethoxycarbonylanilino)-5-fluoropyrimidin-4-yl]amino]benzoate is CCOC(=O)c1cccc(Nc2ncc(F)c(Nc3cccc(C(=O)OCC)c3)n2)c1.
What is the InChIKey of ethyl 3-[[2-(3-ethoxycarbonylanilino)-5-fluoropyrimidin-4-yl]amino]benzoate?
The InChIKey is JEUKFMFSSWMALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O4/c1-3-30-20(28)14-7-5-9-16(11-14)25-19-18(23)13-24-22(27-19)26-17-10-6-8-15(12-17)21(29)31-4-2/h5-13H,3-4H2,1-2H3,(H2,24,25,26,27).
What are the key properties of ethyl 3-[[2-(3-ethoxycarbonylanilino)-5-fluoropyrimidin-4-yl]amino]benzoate?
ethyl 3-[[2-(3-ethoxycarbonylanilino)-5-fluoropyrimidin-4-yl]amino]benzoate has a molecular weight of 424.43 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(3-ethoxycarbonylanilino)-5-fluoropyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 22060542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).