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

C19H17FN4O2 — CID 112929325

IUPACmethyl 2-[[4-(2-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1nc(C)cc(Nc2ccccc2F)n1
InChIInChI=1S/C19H17FN4O2/c1-12-11-17(22-16-10-6-4-8-14(16)20)24-19(21-12)23-15-9-5-3-7-13(15)18(25)26-2/h3-11H,1-2H3,(H2,21,22,23,24)
InChIKeyMLWZHIRAHRMLMF-UHFFFAOYSA-N
MW352.37 g/mol
LogP4.20
Rot. Bonds5

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

methyl 2-[[4-(2-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate (PubChem CID 112929325) has the molecular formula C19H17FN4O2 and a molecular weight of 352.37 g/mol. Its IUPAC name is methyl 2-[[4-(2-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(2-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate
PubChem CID112929325
Molecular FormulaC19H17FN4O2
Molecular Weight352.37 g/mol
Exact Mass352.13
IUPAC Namemethyl 2-[[4-(2-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1nc(C)cc(Nc2ccccc2F)n1
InChIInChI=1S/C19H17FN4O2/c1-12-11-17(22-16-10-6-4-8-14(16)20)24-19(21-12)23-15-9-5-3-7-13(15)18(25)26-2/h3-11H,1-2H3,(H2,21,22,23,24)
InChIKeyMLWZHIRAHRMLMF-UHFFFAOYSA-N
XLogP4.20
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112929862
methyl 2-[[2-(2,5-dimethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112931164
methyl 2-[[4-[4-(dimethylamino)anilino]-6-methylpyrimidin-2-yl]amino]benzoate
CID 112931594
4-N-(2-fluorophenyl)-6-methyl-2-N-(2-methylphenyl)pyrimidine-2,4-diamine
CID 112927092
methyl 2-[(2-methoxy-6-methylpyrimidin-4-yl)amino]benzoate
CID 16662001
methyl 2-[[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930880
4-N-(2,5-dimethoxyphenyl)-2-N-(2-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112929390
methyl 2-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112931585
methyl 2-[[4-(3-cyanoanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112931602
ethyl 2-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112929509
methyl 2-[[2-[(2-methoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoate
CID 112918389
methyl 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112931597

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(2-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 2-[[4-(2-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate (CID 112929325) is methyl 2-[[4-(2-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-(2-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-(2-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate is COC(=O)c1ccccc1Nc1nc(C)cc(Nc2ccccc2F)n1.
What is the InChIKey of methyl 2-[[4-(2-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate?
The InChIKey is MLWZHIRAHRMLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O2/c1-12-11-17(22-16-10-6-4-8-14(16)20)24-19(21-12)23-15-9-5-3-7-13(15)18(25)26-2/h3-11H,1-2H3,(H2,21,22,23,24).
What are the key properties of methyl 2-[[4-(2-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate?
methyl 2-[[4-(2-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate has a molecular weight of 352.37 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(2-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112929325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).