methyl 2-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate

C20H17N5O2 — CID 112931585

IUPACmethyl 2-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cc(C)nc(Nc2cccc(C#N)c2)n1
InChIInChI=1S/C20H17N5O2/c1-13-10-18(24-17-9-4-3-8-16(17)19(26)27-2)25-20(22-13)23-15-7-5-6-14(11-15)12-21/h3-11H,1-2H3,(H2,22,23,24,25)
InChIKeyWKTQIJPCWYXDJL-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.93
Rot. Bonds5

About methyl 2-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate

methyl 2-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate (PubChem CID 112931585) has the molecular formula C20H17N5O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is methyl 2-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate
PubChem CID112931585
Molecular FormulaC20H17N5O2
Molecular Weight359.39 g/mol
Exact Mass359.14
IUPAC Namemethyl 2-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cc(C)nc(Nc2cccc(C#N)c2)n1
InChIInChI=1S/C20H17N5O2/c1-13-10-18(24-17-9-4-3-8-16(17)19(26)27-2)25-20(22-13)23-15-7-5-6-14(11-15)12-21/h3-11H,1-2H3,(H2,22,23,24,25)
InChIKeyWKTQIJPCWYXDJL-UHFFFAOYSA-N
XLogP3.93
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[[4-(3-cyanoanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112931602
methyl 4-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112931651
methyl 4-chloro-3-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112931675
methyl 2-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112929862
N-(3-cyanophenyl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 100779207
3-[[4-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112930338
methyl 2-[[4-(2-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112929325
methyl 2-[(4-cyano-6-methylpyrimidin-2-yl)amino]benzoate
CID 110383551
methyl 2-[[2-(3-cyanoanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109270197
ethyl 2-[[4-(3-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930597
methyl 2-[[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930880
methyl 2-[[2-(2,5-dimethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112931164

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate (CID 112931585) is methyl 2-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate is COC(=O)c1ccccc1Nc1cc(C)nc(Nc2cccc(C#N)c2)n1.
What is the InChIKey of methyl 2-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate?
The InChIKey is WKTQIJPCWYXDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2/c1-13-10-18(24-17-9-4-3-8-16(17)19(26)27-2)25-20(22-13)23-15-7-5-6-14(11-15)12-21/h3-11H,1-2H3,(H2,22,23,24,25).
What are the key properties of methyl 2-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate?
methyl 2-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate has a molecular weight of 359.39 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112931585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).