ethyl 2-[[2-methyl-6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate

C22H24N4O2 — CID 112871899

IUPACethyl 2-[[2-methyl-6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1cc(NCc2cccc(C)c2)nc(C)n1
InChIInChI=1S/C22H24N4O2/c1-4-28-22(27)18-10-5-6-11-19(18)26-21-13-20(24-16(3)25-21)23-14-17-9-7-8-15(2)12-17/h5-13H,4,14H2,1-3H3,(H2,23,24,25,26)
InChIKeyXBYDNEIJWFGLNF-UHFFFAOYSA-N
MW376.46 g/mol
LogP4.63
Rot. Bonds7

About ethyl 2-[[2-methyl-6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate

ethyl 2-[[2-methyl-6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate (PubChem CID 112871899) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is ethyl 2-[[2-methyl-6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-methyl-6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
PubChem CID112871899
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Nameethyl 2-[[2-methyl-6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1cc(NCc2cccc(C)c2)nc(C)n1
InChIInChI=1S/C22H24N4O2/c1-4-28-22(27)18-10-5-6-11-19(18)26-21-13-20(24-16(3)25-21)23-14-17-9-7-8-15(2)12-17/h5-13H,4,14H2,1-3H3,(H2,23,24,25,26)
InChIKeyXBYDNEIJWFGLNF-UHFFFAOYSA-N
XLogP4.63
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[2-methyl-6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

ethyl 2-[[6-(2-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112877855
methyl 2-[[6-[(4-methoxyphenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzoate
CID 112872987
ethyl 2-[[6-[3-(dimethylamino)propylamino]-2-methylpyrimidin-4-yl]amino]benzoate
CID 112870680
2-methyl-4-N,6-N-bis[(3-methylphenyl)methyl]pyrimidine-4,6-diamine
CID 112871781
ethyl 2-[[2-methyl-6-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-4-yl]amino]benzoate
CID 112879132
ethyl 2-[[2-[(3-methylphenyl)methylamino]pyridine-4-carbonyl]amino]benzoate
CID 109169893
ethyl 2-[[5-[(3-methylphenyl)methylamino]pyrazine-2-carbonyl]amino]benzoate
CID 109280481
ethyl 2-[[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112920021
N-[4-[[2-methyl-6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]acetamide
CID 112871878
ethyl 2-[[2-methyl-6-(propylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109360363
ethyl 2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]benzoate
CID 112868961
ethyl 2-[[4-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate
CID 112918054

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-methyl-6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-methyl-6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate (CID 112871899) is ethyl 2-[[2-methyl-6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-methyl-6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-methyl-6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1cc(NCc2cccc(C)c2)nc(C)n1.
What is the InChIKey of ethyl 2-[[2-methyl-6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate?
The InChIKey is XBYDNEIJWFGLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-4-28-22(27)18-10-5-6-11-19(18)26-21-13-20(24-16(3)25-21)23-14-17-9-7-8-15(2)12-17/h5-13H,4,14H2,1-3H3,(H2,23,24,25,26).
What are the key properties of ethyl 2-[[2-methyl-6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate?
ethyl 2-[[2-methyl-6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate has a molecular weight of 376.46 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-methyl-6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112871899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).