methyl 4-chloro-3-[[4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]benzoate

C18H13ClF2N4O2 — CID 112906031

IUPACmethyl 4-chloro-3-[[4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2nccc(Nc3c(F)cccc3F)n2)c1
InChIInChI=1S/C18H13ClF2N4O2/c1-27-17(26)10-5-6-11(19)14(9-10)23-18-22-8-7-15(25-18)24-16-12(20)3-2-4-13(16)21/h2-9H,1H3,(H2,22,23,24,25)
InChIKeyZEAYDKHQHSVLOD-UHFFFAOYSA-N
MW390.78 g/mol
LogP4.68
Rot. Bonds5

About methyl 4-chloro-3-[[4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]benzoate

methyl 4-chloro-3-[[4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]benzoate (PubChem CID 112906031) has the molecular formula C18H13ClF2N4O2 and a molecular weight of 390.78 g/mol. Its IUPAC name is methyl 4-chloro-3-[[4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]benzoate
PubChem CID112906031
Molecular FormulaC18H13ClF2N4O2
Molecular Weight390.78 g/mol
Exact Mass390.07
IUPAC Namemethyl 4-chloro-3-[[4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2nccc(Nc3c(F)cccc3F)n2)c1
InChIInChI=1S/C18H13ClF2N4O2/c1-27-17(26)10-5-6-11(19)14(9-10)23-18-22-8-7-15(25-18)24-16-12(20)3-2-4-13(16)21/h2-9H,1H3,(H2,22,23,24,25)
InChIKeyZEAYDKHQHSVLOD-UHFFFAOYSA-N
XLogP4.68
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.78
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-chloro-3-[[4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]benzoate with MolForge

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Related Compounds

4-[[2-(2-chloro-5-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193859
methyl 4-chloro-3-[[4-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-2-yl]amino]benzoate
CID 112906033
methyl 4-chloro-3-[[4-(propylamino)pyrimidin-2-yl]amino]benzoate
CID 112881876
methyl 4-chloro-3-[[4-(2-methoxy-5-methylanilino)pyrimidin-2-yl]amino]benzoate
CID 112905031
methyl 4-chloro-3-[[2-(cyclohexylamino)pyrimidin-4-yl]amino]benzoate
CID 112885021
methyl 3-[[2-(butylamino)pyrimidin-4-yl]amino]-4-chlorobenzoate
CID 112883109
methyl 4-[[2-(2,3-dichloroanilino)pyrimidin-4-yl]amino]benzoate
CID 112905974
methyl 3-[[2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112905912
methyl 3-[[2-(3-chloro-2-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 112903901
methyl 4-chloro-3-[[2-(N-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 112902133
4-N-(5-chloro-2-methoxyphenyl)-2-N-(2,6-difluorophenyl)pyrimidine-2,4-diamine
CID 112904387
4-N-(4-chloro-2-methoxy-5-methylphenyl)-2-N-(2,6-difluorophenyl)pyrimidine-2,4-diamine
CID 112906745

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]benzoate (CID 112906031) is methyl 4-chloro-3-[[4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]benzoate is COC(=O)c1ccc(Cl)c(Nc2nccc(Nc3c(F)cccc3F)n2)c1.
What is the InChIKey of methyl 4-chloro-3-[[4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]benzoate?
The InChIKey is ZEAYDKHQHSVLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF2N4O2/c1-27-17(26)10-5-6-11(19)14(9-10)23-18-22-8-7-15(25-18)24-16-12(20)3-2-4-13(16)21/h2-9H,1H3,(H2,22,23,24,25).
What are the key properties of methyl 4-chloro-3-[[4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]benzoate?
methyl 4-chloro-3-[[4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]benzoate has a molecular weight of 390.78 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112906031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).