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

C22H24N4O2 — CID 112920140

IUPACethyl 4-[[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(C)cc(NCCc3ccccc3)n2)cc1
InChIInChI=1S/C22H24N4O2/c1-3-28-21(27)18-9-11-19(12-10-18)25-22-24-16(2)15-20(26-22)23-14-13-17-7-5-4-6-8-17/h4-12,15H,3,13-14H2,1-2H3,(H2,23,24,25,26)
InChIKeyBSSIZWLYUJQRNR-UHFFFAOYSA-N
MW376.46 g/mol
LogP4.36
Rot. Bonds8

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

ethyl 4-[[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]amino]benzoate (PubChem CID 112920140) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is ethyl 4-[[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]amino]benzoate
PubChem CID112920140
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Nameethyl 4-[[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(C)cc(NCCc3ccccc3)n2)cc1
InChIInChI=1S/C22H24N4O2/c1-3-28-21(27)18-9-11-19(12-10-18)25-22-24-16(2)15-20(26-22)23-14-13-17-7-5-4-6-8-17/h4-12,15H,3,13-14H2,1-2H3,(H2,23,24,25,26)
InChIKeyBSSIZWLYUJQRNR-UHFFFAOYSA-N
XLogP4.36
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[4-methyl-6-(2-phenylethylamino)pyrimidin-2-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

ethyl 4-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112915600
2-N-(4-chlorophenyl)-6-methyl-4-N-(2-phenylethyl)pyrimidine-2,4-diamine
CID 112920094
ethyl 4-[[4-(3-phenylpropylamino)pyrimidin-2-yl]amino]benzoate
CID 112899332
ethyl 4-[[4-methyl-6-(pyridin-2-ylmethylamino)pyrimidin-2-yl]amino]benzoate
CID 112919225
methyl 4-[[4-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzoate
CID 112921006
ethyl 4-[[5-[2-(3-methoxyphenyl)ethylamino]-1,2,4-triazin-3-yl]amino]benzoate
CID 112954205
ethyl 4-[[2-(3-phenylpropylamino)pyrimidin-4-yl]amino]benzoate
CID 112899426
ethyl 4-[[4-[2-(4-methoxyphenyl)ethylamino]pyrimidin-2-yl]amino]benzoate
CID 112895443
ethyl 4-[(4-amino-6-methylpyrimidin-2-yl)amino]benzoate;hydrochloride
CID 71786088
methyl 4-[(2-anilino-6-methylpyrimidin-4-yl)amino]benzoate
CID 112926950
ethyl 4-[[2-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoate
CID 112913096
6-methyl-4-N-(2-phenylethyl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 112920142

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]amino]benzoate (CID 112920140) is ethyl 4-[[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nc(C)cc(NCCc3ccccc3)n2)cc1.
What is the InChIKey of ethyl 4-[[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]amino]benzoate?
The InChIKey is BSSIZWLYUJQRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-3-28-21(27)18-9-11-19(12-10-18)25-22-24-16(2)15-20(26-22)23-14-13-17-7-5-4-6-8-17/h4-12,15H,3,13-14H2,1-2H3,(H2,23,24,25,26).
What are the key properties of ethyl 4-[[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]amino]benzoate?
ethyl 4-[[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]amino]benzoate has a molecular weight of 376.46 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112920140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).