methyl 4-[[4-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzoate

C22H24N4O3 — CID 112921006

IUPACmethyl 4-[[4-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(C)cc(NCCc3ccccc3OC)n2)cc1
InChIInChI=1S/C22H24N4O3/c1-15-14-20(23-13-12-16-6-4-5-7-19(16)28-2)26-22(24-15)25-18-10-8-17(9-11-18)21(27)29-3/h4-11,14H,12-13H2,1-3H3,(H2,23,24,25,26)
InChIKeyVYBLYONDBODGPP-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.98
Rot. Bonds8

About methyl 4-[[4-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzoate

methyl 4-[[4-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzoate (PubChem CID 112921006) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is methyl 4-[[4-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzoate
PubChem CID112921006
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Namemethyl 4-[[4-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(C)cc(NCCc3ccccc3OC)n2)cc1
InChIInChI=1S/C22H24N4O3/c1-15-14-20(23-13-12-16-6-4-5-7-19(16)28-2)26-22(24-15)25-18-10-8-17(9-11-18)21(27)29-3/h4-11,14H,12-13H2,1-3H3,(H2,23,24,25,26)
InChIKeyVYBLYONDBODGPP-UHFFFAOYSA-N
XLogP3.98
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-N-(4-chlorophenyl)-4-N-[2-(2-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112920981
methyl 3-[[4-[(2-methoxyphenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate
CID 112918264
methyl 4-[[4-[(2-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate
CID 112917833
methyl 4-[(2-anilino-6-methylpyrimidin-4-yl)amino]benzoate
CID 112926950
ethyl 4-[[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]amino]benzoate
CID 112920140
2-N-[2-(2-methoxyphenyl)ethyl]-6-methyl-4-N-phenylpyrimidine-2,4-diamine
CID 112921043
2-N-(4-tert-butylphenyl)-4-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112918230
N-[2-(2-methoxyphenyl)ethyl]-6-methyl-2-(4-methylanilino)pyrimidine-4-carboxamide
CID 109330976
N-[4-[[4-[2-(2-fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112920611
methyl 3-[[4-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzoate
CID 112921355
2-N-(4-chloro-2-methylphenyl)-4-N-[2-(2-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112920984
4-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112921104

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[4-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzoate (CID 112921006) is methyl 4-[[4-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2nc(C)cc(NCCc3ccccc3OC)n2)cc1.
What is the InChIKey of methyl 4-[[4-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzoate?
The InChIKey is VYBLYONDBODGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-15-14-20(23-13-12-16-6-4-5-7-19(16)28-2)26-22(24-15)25-18-10-8-17(9-11-18)21(27)29-3/h4-11,14H,12-13H2,1-3H3,(H2,23,24,25,26).
What are the key properties of methyl 4-[[4-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzoate?
methyl 4-[[4-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzoate has a molecular weight of 392.46 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112921006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).