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

C19H17FN4O2 — CID 112906291

IUPACethyl 2-[[4-(3-fluoroanilino)pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1nccc(Nc2cccc(F)c2)n1
InChIInChI=1S/C19H17FN4O2/c1-2-26-18(25)15-8-3-4-9-16(15)23-19-21-11-10-17(24-19)22-14-7-5-6-13(20)12-14/h3-12H,2H2,1H3,(H2,21,22,23,24)
InChIKeyHTZYYSDVSOCAIV-UHFFFAOYSA-N
MW352.37 g/mol
LogP4.28
Rot. Bonds6

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

ethyl 2-[[4-(3-fluoroanilino)pyrimidin-2-yl]amino]benzoate (PubChem CID 112906291) has the molecular formula C19H17FN4O2 and a molecular weight of 352.37 g/mol. Its IUPAC name is ethyl 2-[[4-(3-fluoroanilino)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[4-(3-fluoroanilino)pyrimidin-2-yl]amino]benzoate
PubChem CID112906291
Molecular FormulaC19H17FN4O2
Molecular Weight352.37 g/mol
Exact Mass352.13
IUPAC Nameethyl 2-[[4-(3-fluoroanilino)pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1nccc(Nc2cccc(F)c2)n1
InChIInChI=1S/C19H17FN4O2/c1-2-26-18(25)15-8-3-4-9-16(15)23-19-21-11-10-17(24-19)22-14-7-5-6-13(20)12-14/h3-12H,2H2,1H3,(H2,21,22,23,24)
InChIKeyHTZYYSDVSOCAIV-UHFFFAOYSA-N
XLogP4.28
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzoate
CID 112903532
ethyl 4-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112906297
ethyl 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-2-yl]amino]benzoate
CID 112906464
ethyl 2-[[2-(3,4-dimethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112902600
ethyl 2-[[4-(quinolin-8-ylamino)pyrimidin-2-yl]amino]benzoate
CID 112906500
ethyl 2-[[2-(quinolin-8-ylamino)pyrimidin-4-yl]amino]benzoate
CID 112906513
ethyl 2-[[4-(4-chloro-2-methylanilino)pyrimidin-2-yl]amino]benzoate
CID 112904014
methyl 2-[[4-(3-acetylanilino)pyrimidin-2-yl]amino]benzoate
CID 112905594
ethyl 2-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112929509
ethyl 2-[[4-(pentylamino)pyrimidin-2-yl]amino]benzoate
CID 112900436
ethyl 2-[[4-[(2,4-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109318653
ethyl 2-[[2-(cyclopropylamino)pyrimidin-4-yl]amino]benzoate
CID 112882454

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(3-fluoroanilino)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[4-(3-fluoroanilino)pyrimidin-2-yl]amino]benzoate (CID 112906291) is ethyl 2-[[4-(3-fluoroanilino)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[4-(3-fluoroanilino)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[4-(3-fluoroanilino)pyrimidin-2-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1nccc(Nc2cccc(F)c2)n1.
What is the InChIKey of ethyl 2-[[4-(3-fluoroanilino)pyrimidin-2-yl]amino]benzoate?
The InChIKey is HTZYYSDVSOCAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O2/c1-2-26-18(25)15-8-3-4-9-16(15)23-19-21-11-10-17(24-19)22-14-7-5-6-13(20)12-14/h3-12H,2H2,1H3,(H2,21,22,23,24).
What are the key properties of ethyl 2-[[4-(3-fluoroanilino)pyrimidin-2-yl]amino]benzoate?
ethyl 2-[[4-(3-fluoroanilino)pyrimidin-2-yl]amino]benzoate has a molecular weight of 352.37 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(3-fluoroanilino)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112906291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).