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

C21H22N4O2 — CID 112928389

IUPACmethyl 4-[[4-(2,6-dimethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(C)cc(Nc3c(C)cccc3C)n2)cc1
InChIInChI=1S/C21H22N4O2/c1-13-6-5-7-14(2)19(13)24-18-12-15(3)22-21(25-18)23-17-10-8-16(9-11-17)20(26)27-4/h5-12H,1-4H3,(H2,22,23,24,25)
InChIKeyHBQMTMGSVHIVBA-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.68
Rot. Bonds5

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

methyl 4-[[4-(2,6-dimethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate (PubChem CID 112928389) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is methyl 4-[[4-(2,6-dimethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(2,6-dimethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate
PubChem CID112928389
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Namemethyl 4-[[4-(2,6-dimethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(C)cc(Nc3c(C)cccc3C)n2)cc1
InChIInChI=1S/C21H22N4O2/c1-13-6-5-7-14(2)19(13)24-18-12-15(3)22-21(25-18)23-17-10-8-16(9-11-17)20(26)27-4/h5-12H,1-4H3,(H2,22,23,24,25)
InChIKeyHBQMTMGSVHIVBA-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 ≤ 500362.43
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 4-[[2-(2-ethyl-6-methylanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112928934
methyl 4-[(2-anilino-6-methylpyrimidin-4-yl)amino]benzoate
CID 112926950
methyl 4-[[6-(2,6-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112877490
methyl 4-[[2-(2,6-difluoroanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112931655
methyl 4-[[4-(2,5-dimethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112928090
methyl 4-[[4-(2-chloroanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112929619
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-[[4-methyl-6-(2-propan-2-ylanilino)pyrimidin-2-yl]amino]benzoate
CID 112928963
methyl 3-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112929863
methyl 4-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112916305

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(2,6-dimethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[4-(2,6-dimethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate (CID 112928389) is methyl 4-[[4-(2,6-dimethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-(2,6-dimethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-(2,6-dimethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2nc(C)cc(Nc3c(C)cccc3C)n2)cc1.
What is the InChIKey of methyl 4-[[4-(2,6-dimethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate?
The InChIKey is HBQMTMGSVHIVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-13-6-5-7-14(2)19(13)24-18-12-15(3)22-21(25-18)23-17-10-8-16(9-11-17)20(26)27-4/h5-12H,1-4H3,(H2,22,23,24,25).
What are the key properties of methyl 4-[[4-(2,6-dimethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate?
methyl 4-[[4-(2,6-dimethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate has a molecular weight of 362.43 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-[[4-(2,6-dimethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112928389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).