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

C20H17N5O2 — CID 112931651

IUPACmethyl 4-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(C)nc(Nc3cccc(C#N)c3)n2)cc1
InChIInChI=1S/C20H17N5O2/c1-13-10-18(23-16-8-6-15(7-9-16)19(26)27-2)25-20(22-13)24-17-5-3-4-14(11-17)12-21/h3-11H,1-2H3,(H2,22,23,24,25)
InChIKeyKTOHDNHRKMLXLY-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.93
Rot. Bonds5

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

methyl 4-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate (PubChem CID 112931651) has the molecular formula C20H17N5O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is methyl 4-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate
PubChem CID112931651
Molecular FormulaC20H17N5O2
Molecular Weight359.39 g/mol
Exact Mass359.14
IUPAC Namemethyl 4-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(C)nc(Nc3cccc(C#N)c3)n2)cc1
InChIInChI=1S/C20H17N5O2/c1-13-10-18(23-16-8-6-15(7-9-16)19(26)27-2)25-20(22-13)24-17-5-3-4-14(11-17)12-21/h3-11H,1-2H3,(H2,22,23,24,25)
InChIKeyKTOHDNHRKMLXLY-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 4-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

methyl 4-chloro-3-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112931675
methyl 4-[(2-anilino-6-methylpyrimidin-4-yl)amino]benzoate
CID 112926950
methyl 2-[[4-(3-cyanoanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112931602
methyl 2-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112931585
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-[[4-(2,6-dimethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112928389
methyl 3-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112929863
3-[[4-(3,4-difluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932328
methyl 4-[[2-(2,6-difluoroanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112931655
ethyl 4-[[4-(3-cyanoanilino)pyrimidin-2-yl]amino]benzoate
CID 112906530
methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
CID 4073777

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate (CID 112931651) is methyl 4-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2cc(C)nc(Nc3cccc(C#N)c3)n2)cc1.
What is the InChIKey of methyl 4-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate?
The InChIKey is KTOHDNHRKMLXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2/c1-13-10-18(23-16-8-6-15(7-9-16)19(26)27-2)25-20(22-13)24-17-5-3-4-14(11-17)12-21/h3-11H,1-2H3,(H2,22,23,24,25).
What are the key properties of methyl 4-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate?
methyl 4-[[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 4-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112931651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).