methyl 3-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethylcarbamoylamino]benzoate

C21H21FN6O3 — CID 44525970

IUPACmethyl 3-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethylcarbamoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)NCCNc2ccnc(Nc3ccc(F)cc3)n2)c1
InChIInChI=1S/C21H21FN6O3/c1-31-19(29)14-3-2-4-17(13-14)27-21(30)25-12-11-23-18-9-10-24-20(28-18)26-16-7-5-15(22)6-8-16/h2-10,13H,11-12H2,1H3,(H2,25,27,30)(H2,23,24,26,28)
InChIKeyRRYGCMHGLFMOPF-UHFFFAOYSA-N
MW424.44 g/mol
LogP3.38
Rot. Bonds8

About methyl 3-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethylcarbamoylamino]benzoate

methyl 3-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethylcarbamoylamino]benzoate (PubChem CID 44525970) has the molecular formula C21H21FN6O3 and a molecular weight of 424.44 g/mol. Its IUPAC name is methyl 3-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethylcarbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethylcarbamoylamino]benzoate
PubChem CID44525970
Molecular FormulaC21H21FN6O3
Molecular Weight424.44 g/mol
Exact Mass424.17
IUPAC Namemethyl 3-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethylcarbamoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)NCCNc2ccnc(Nc3ccc(F)cc3)n2)c1
InChIInChI=1S/C21H21FN6O3/c1-31-19(29)14-3-2-4-17(13-14)27-21(30)25-12-11-23-18-9-10-24-20(28-18)26-16-7-5-15(22)6-8-16/h2-10,13H,11-12H2,1H3,(H2,25,27,30)(H2,23,24,26,28)
InChIKeyRRYGCMHGLFMOPF-UHFFFAOYSA-N
XLogP3.38
TPSA117.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethylcarbamoylamino]benzoate?
The IUPAC name of methyl 3-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethylcarbamoylamino]benzoate (CID 44525970) is methyl 3-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethylcarbamoylamino]benzoate.
What is the SMILES notation for methyl 3-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethylcarbamoylamino]benzoate?
The canonical SMILES for methyl 3-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethylcarbamoylamino]benzoate is COC(=O)c1cccc(NC(=O)NCCNc2ccnc(Nc3ccc(F)cc3)n2)c1.
What is the InChIKey of methyl 3-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethylcarbamoylamino]benzoate?
The InChIKey is RRYGCMHGLFMOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O3/c1-31-19(29)14-3-2-4-17(13-14)27-21(30)25-12-11-23-18-9-10-24-20(28-18)26-16-7-5-15(22)6-8-16/h2-10,13H,11-12H2,1H3,(H2,25,27,30)(H2,23,24,26,28).
What are the key properties of methyl 3-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethylcarbamoylamino]benzoate?
methyl 3-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethylcarbamoylamino]benzoate has a molecular weight of 424.44 g/mol, XLogP of 3.38, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethylcarbamoylamino]benzoate is sourced from PubChem (CID 44525970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).