methyl 4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]benzoate

C20H20N4O2 — CID 112877116

IUPACmethyl 4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(Nc3ccc(C)cc3)nc(C)n2)cc1
InChIInChI=1S/C20H20N4O2/c1-13-4-8-16(9-5-13)23-18-12-19(22-14(2)21-18)24-17-10-6-15(7-11-17)20(25)26-3/h4-12H,1-3H3,(H2,21,22,23,24)
InChIKeySDWDQFZHGISHRK-UHFFFAOYSA-N
MW348.41 g/mol
LogP4.37
Rot. Bonds5

About methyl 4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]benzoate

methyl 4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112877116) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is methyl 4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]benzoate
PubChem CID112877116
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Namemethyl 4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(Nc3ccc(C)cc3)nc(C)n2)cc1
InChIInChI=1S/C20H20N4O2/c1-13-4-8-16(9-5-13)23-18-12-19(22-14(2)21-18)24-17-10-6-15(7-11-17)20(25)26-3/h4-12H,1-3H3,(H2,21,22,23,24)
InChIKeySDWDQFZHGISHRK-UHFFFAOYSA-N
XLogP4.37
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[6-(4-acetamidoanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878805
methyl 4-[[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112877592
methyl 3-[[6-(4-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878840
methyl 4-[[6-(2,6-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112877490
methyl 4-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112867586
methyl 4-[[6-(2-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878293
methyl 4-[[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112876057
methyl 4-[[6-(2-tert-butylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112877772
methyl 4-[[2-methyl-6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112873631
ethyl 4-[[2-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112872020
methyl 4-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 99968498
methyl 4-[[6-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866836

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]benzoate (CID 112877116) is methyl 4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2cc(Nc3ccc(C)cc3)nc(C)n2)cc1.
What is the InChIKey of methyl 4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is SDWDQFZHGISHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-13-4-8-16(9-5-13)23-18-12-19(22-14(2)21-18)24-17-10-6-15(7-11-17)20(25)26-3/h4-12H,1-3H3,(H2,21,22,23,24).
What are the key properties of methyl 4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]benzoate?
methyl 4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 348.41 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112877116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).