methyl 4-[[2-(2,6-difluoroanilino)-6-methylpyrimidin-4-yl]amino]benzoate

C19H16F2N4O2 — CID 112931655

IUPACmethyl 4-[[2-(2,6-difluoroanilino)-6-methylpyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(C)nc(Nc3c(F)cccc3F)n2)cc1
InChIInChI=1S/C19H16F2N4O2/c1-11-10-16(23-13-8-6-12(7-9-13)18(26)27-2)24-19(22-11)25-17-14(20)4-3-5-15(17)21/h3-10H,1-2H3,(H2,22,23,24,25)
InChIKeyLREVZYDCEBAPFI-UHFFFAOYSA-N
MW370.36 g/mol
LogP4.34
Rot. Bonds5

About methyl 4-[[2-(2,6-difluoroanilino)-6-methylpyrimidin-4-yl]amino]benzoate

methyl 4-[[2-(2,6-difluoroanilino)-6-methylpyrimidin-4-yl]amino]benzoate (PubChem CID 112931655) has the molecular formula C19H16F2N4O2 and a molecular weight of 370.36 g/mol. Its IUPAC name is methyl 4-[[2-(2,6-difluoroanilino)-6-methylpyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(2,6-difluoroanilino)-6-methylpyrimidin-4-yl]amino]benzoate
PubChem CID112931655
Molecular FormulaC19H16F2N4O2
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC Namemethyl 4-[[2-(2,6-difluoroanilino)-6-methylpyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(C)nc(Nc3c(F)cccc3F)n2)cc1
InChIInChI=1S/C19H16F2N4O2/c1-11-10-16(23-13-8-6-12(7-9-13)18(26)27-2)24-19(22-11)25-17-14(20)4-3-5-15(17)21/h3-10H,1-2H3,(H2,22,23,24,25)
InChIKeyLREVZYDCEBAPFI-UHFFFAOYSA-N
XLogP4.34
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-[4-[[2-(2,6-difluoroanilino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112931553
methyl 4-[(2-anilino-6-methylpyrimidin-4-yl)amino]benzoate
CID 112926950
methyl 4-[[4-(2,6-dimethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112928389
2-N-(2,6-difluorophenyl)-6-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 112927396
methyl 4-[[2-(2-ethyl-6-methylanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112928934
N-[4-[[4-(2,6-difluoroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112931571
methyl 3-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112929863
methyl 4-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112931651
methyl 3-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930678
methyl 3-[[2-(4-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112930735
methyl 4-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112916305
4-N-(3,5-dichlorophenyl)-2-N-(2,6-difluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112932223

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(2,6-difluoroanilino)-6-methylpyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(2,6-difluoroanilino)-6-methylpyrimidin-4-yl]amino]benzoate (CID 112931655) is methyl 4-[[2-(2,6-difluoroanilino)-6-methylpyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(2,6-difluoroanilino)-6-methylpyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(2,6-difluoroanilino)-6-methylpyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2cc(C)nc(Nc3c(F)cccc3F)n2)cc1.
What is the InChIKey of methyl 4-[[2-(2,6-difluoroanilino)-6-methylpyrimidin-4-yl]amino]benzoate?
The InChIKey is LREVZYDCEBAPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N4O2/c1-11-10-16(23-13-8-6-12(7-9-13)18(26)27-2)24-19(22-11)25-17-14(20)4-3-5-15(17)21/h3-10H,1-2H3,(H2,22,23,24,25).
What are the key properties of methyl 4-[[2-(2,6-difluoroanilino)-6-methylpyrimidin-4-yl]amino]benzoate?
methyl 4-[[2-(2,6-difluoroanilino)-6-methylpyrimidin-4-yl]amino]benzoate has a molecular weight of 370.36 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(2,6-difluoroanilino)-6-methylpyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112931655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).