methyl 3-[[2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]benzoate

C18H14F2N4O2 — CID 112905912

IUPACmethyl 3-[[2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ccnc(Nc3ccc(F)cc3F)n2)c1
InChIInChI=1S/C18H14F2N4O2/c1-26-17(25)11-3-2-4-13(9-11)22-16-7-8-21-18(24-16)23-15-6-5-12(19)10-14(15)20/h2-10H,1H3,(H2,21,22,23,24)
InChIKeyQSWROYQCHOMEKF-UHFFFAOYSA-N
MW356.33 g/mol
LogP4.03
Rot. Bonds5

About methyl 3-[[2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]benzoate

methyl 3-[[2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112905912) has the molecular formula C18H14F2N4O2 and a molecular weight of 356.33 g/mol. Its IUPAC name is methyl 3-[[2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]benzoate
PubChem CID112905912
Molecular FormulaC18H14F2N4O2
Molecular Weight356.33 g/mol
Exact Mass356.11
IUPAC Namemethyl 3-[[2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ccnc(Nc3ccc(F)cc3F)n2)c1
InChIInChI=1S/C18H14F2N4O2/c1-26-17(25)11-3-2-4-13(9-11)22-16-7-8-21-18(24-16)23-15-6-5-12(19)10-14(15)20/h2-10H,1H3,(H2,21,22,23,24)
InChIKeyQSWROYQCHOMEKF-UHFFFAOYSA-N
XLogP4.03
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[2-(3-chloro-2-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 112903901
ethyl 4-[[2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112906518
methyl 2-[[4-(3-acetylanilino)pyrimidin-2-yl]amino]benzoate
CID 112905594
methyl 3-[[5-[(2,4-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109270233
methyl 3-[[4-(2,5-dimethoxyanilino)pyrimidin-2-yl]amino]benzoate
CID 112905274
methyl 3-[[4-(2-methoxy-5-methylanilino)pyrimidin-2-yl]amino]benzoate
CID 112905029
methyl 3-[[2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112890483
methyl 4-chloro-3-[[4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]benzoate
CID 112906031
methyl 3-[[2-(furan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112889359
methyl 3-[[4-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]benzoate
CID 112893770
ethyl 2-[[4-(3-fluoroanilino)pyrimidin-2-yl]amino]benzoate
CID 112906291
methyl 3-[[3-(4-fluoroanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112965647

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]benzoate (CID 112905912) is methyl 3-[[2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]benzoate is COC(=O)c1cccc(Nc2ccnc(Nc3ccc(F)cc3F)n2)c1.
What is the InChIKey of methyl 3-[[2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is QSWROYQCHOMEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N4O2/c1-26-17(25)11-3-2-4-13(9-11)22-16-7-8-21-18(24-16)23-15-6-5-12(19)10-14(15)20/h2-10H,1H3,(H2,21,22,23,24).
What are the key properties of methyl 3-[[2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]benzoate?
methyl 3-[[2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 356.33 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112905912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).