ethyl 2-methyl-3-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]benzoate

C16H20N4O2 — CID 90923584

IUPACethyl 2-methyl-3-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2nc(NC)ncc2C)c1C
InChIInChI=1S/C16H20N4O2/c1-5-22-15(21)12-7-6-8-13(11(12)3)19-14-10(2)9-18-16(17-4)20-14/h6-9H,5H2,1-4H3,(H2,17,18,19,20)
InChIKeyIRUYXKWJRKZSND-UHFFFAOYSA-N
MW300.36 g/mol
LogP3.06
Rot. Bonds5

About ethyl 2-methyl-3-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]benzoate

ethyl 2-methyl-3-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]benzoate (PubChem CID 90923584) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is ethyl 2-methyl-3-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]benzoate
PubChem CID90923584
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Nameethyl 2-methyl-3-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2nc(NC)ncc2C)c1C
InChIInChI=1S/C16H20N4O2/c1-5-22-15(21)12-7-6-8-13(11(12)3)19-14-10(2)9-18-16(17-4)20-14/h6-9H,5H2,1-4H3,(H2,17,18,19,20)
InChIKeyIRUYXKWJRKZSND-UHFFFAOYSA-N
XLogP3.06
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(2-ethoxyphenyl)-2-N,5-dimethylpyrimidine-2,4-diamine
CID 80763275
ethyl 2,4-bis(1H-indazol-7-ylamino)pyrimidine-5-carboxylate
CID 22060714
ethyl 4-amino-2-(methylamino)pyrimidine-5-carboxylate
CID 116646909
ethyl 2-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]acetate
CID 80789523
ethyl 4-(chloromethyl)-2-(methylamino)pyrimidine-5-carboxylate
CID 102973317
ethyl 2,4-bis(3-hydroxyanilino)pyrimidine-5-carboxylate
CID 22060485
2-N,5-dimethyl-4-N-quinolin-5-ylpyrimidine-2,4-diamine
CID 80759868
4-N-isoquinolin-5-yl-2-N,5-dimethylpyrimidine-2,4-diamine
CID 80789513
4-N-[2-(difluoromethoxy)phenyl]-2-N,5-dimethylpyrimidine-2,4-diamine
CID 80754579
ethyl 2-[[5-amino-6-(2-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 19147874
ethyl 2-methylsulfanyl-4-(naphthalen-1-ylamino)pyrimidine-5-carboxylate
CID 849417
ethyl 2-(2-methoxyanilino)-4-(3-methoxyanilino)pyrimidine-5-carboxylate
CID 171546729

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 2-methyl-3-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]benzoate (CID 90923584) is ethyl 2-methyl-3-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-methyl-3-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 2-methyl-3-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1cccc(Nc2nc(NC)ncc2C)c1C.
What is the InChIKey of ethyl 2-methyl-3-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is IRUYXKWJRKZSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-5-22-15(21)12-7-6-8-13(11(12)3)19-14-10(2)9-18-16(17-4)20-14/h6-9H,5H2,1-4H3,(H2,17,18,19,20).
What are the key properties of ethyl 2-methyl-3-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]benzoate?
ethyl 2-methyl-3-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 300.36 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 90923584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).