methyl 2-[[2-(2,5-dimethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate

C21H22N4O4 — CID 112931164

IUPACmethyl 2-[[2-(2,5-dimethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cc(C)nc(Nc2cc(OC)ccc2OC)n1
InChIInChI=1S/C21H22N4O4/c1-13-11-19(23-16-8-6-5-7-15(16)20(26)29-4)25-21(22-13)24-17-12-14(27-2)9-10-18(17)28-3/h5-12H,1-4H3,(H2,22,23,24,25)
InChIKeyRCTKWCXJYLOBGG-UHFFFAOYSA-N
MW394.43 g/mol
LogP4.08
Rot. Bonds7

About methyl 2-[[2-(2,5-dimethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate

methyl 2-[[2-(2,5-dimethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate (PubChem CID 112931164) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is methyl 2-[[2-(2,5-dimethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(2,5-dimethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
PubChem CID112931164
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Namemethyl 2-[[2-(2,5-dimethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cc(C)nc(Nc2cc(OC)ccc2OC)n1
InChIInChI=1S/C21H22N4O4/c1-13-11-19(23-16-8-6-5-7-15(16)20(26)29-4)25-21(22-13)24-17-12-14(27-2)9-10-18(17)28-3/h5-12H,1-4H3,(H2,22,23,24,25)
InChIKeyRCTKWCXJYLOBGG-UHFFFAOYSA-N
XLogP4.08
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[2-(2,5-dimethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

4-N-(2,5-dimethoxyphenyl)-2-N-(2-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112929390
methyl 2-[[4-(2-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112929325
4-N-(2,5-dimethoxyphenyl)-2-N-(4-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930724
methyl 2-[[2-[(2-methoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoate
CID 112918389
ethyl 2-[[2-(4-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112930767
ethyl 2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930710
methyl 2-[[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930880
methyl 2-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112929862
methyl 2-[(2-methoxy-6-methylpyrimidin-4-yl)amino]benzoate
CID 16662001
ethyl 2-[[4-(3-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930597
4-N-(2,5-dimethoxyphenyl)-2-N-(3,5-dimethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928330
2-N-(2,6-difluorophenyl)-4-N-(2,5-dimethoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112931156

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2,5-dimethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(2,5-dimethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate (CID 112931164) is methyl 2-[[2-(2,5-dimethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(2,5-dimethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(2,5-dimethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate is COC(=O)c1ccccc1Nc1cc(C)nc(Nc2cc(OC)ccc2OC)n1.
What is the InChIKey of methyl 2-[[2-(2,5-dimethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate?
The InChIKey is RCTKWCXJYLOBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-13-11-19(23-16-8-6-5-7-15(16)20(26)29-4)25-21(22-13)24-17-12-14(27-2)9-10-18(17)28-3/h5-12H,1-4H3,(H2,22,23,24,25).
What are the key properties of methyl 2-[[2-(2,5-dimethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate?
methyl 2-[[2-(2,5-dimethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate has a molecular weight of 394.43 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2,5-dimethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112931164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).