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

C21H20N4O4 — CID 112878840

IUPACmethyl 3-[[6-(4-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(Nc3cccc(C(=O)OC)c3)nc(C)n2)cc1
InChIInChI=1S/C21H20N4O4/c1-13-22-18(24-16-9-7-14(8-10-16)20(26)28-2)12-19(23-13)25-17-6-4-5-15(11-17)21(27)29-3/h4-12H,1-3H3,(H2,22,23,24,25)
InChIKeyQSPXJMXFLZBZPZ-UHFFFAOYSA-N
MW392.42 g/mol
LogP3.85
Rot. Bonds6

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

methyl 3-[[6-(4-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoate (PubChem CID 112878840) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is methyl 3-[[6-(4-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-(4-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
PubChem CID112878840
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Namemethyl 3-[[6-(4-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(Nc3cccc(C(=O)OC)c3)nc(C)n2)cc1
InChIInChI=1S/C21H20N4O4/c1-13-22-18(24-16-9-7-14(8-10-16)20(26)28-2)12-19(23-13)25-17-6-4-5-15(11-17)21(27)29-3/h4-12H,1-3H3,(H2,22,23,24,25)
InChIKeyQSPXJMXFLZBZPZ-UHFFFAOYSA-N
XLogP3.85
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 112877116
methyl 4-[[6-(2,6-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112877490
methyl 3-[[6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878168
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-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]benzoate
CID 20898989
methyl 4-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112867586
methyl 3-[[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112871753
methyl 3-[[6-[(4-chlorophenyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
CID 112850176
methyl 4-[[6-(2-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878293
4-[[6-(3-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192985
methyl 3-[[6-[2-(4-methoxyphenyl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoate
CID 112874335

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-(4-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 3-[[6-(4-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoate (CID 112878840) is methyl 3-[[6-(4-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[6-(4-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[6-(4-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2cc(Nc3cccc(C(=O)OC)c3)nc(C)n2)cc1.
What is the InChIKey of methyl 3-[[6-(4-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoate?
The InChIKey is QSPXJMXFLZBZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-13-22-18(24-16-9-7-14(8-10-16)20(26)28-2)12-19(23-13)25-17-6-4-5-15(11-17)21(27)29-3/h4-12H,1-3H3,(H2,22,23,24,25).
What are the key properties of methyl 3-[[6-(4-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoate?
methyl 3-[[6-(4-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoate has a molecular weight of 392.42 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-(4-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112878840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).