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

C20H21N5O2 — CID 112919225

IUPACethyl 4-[[4-methyl-6-(pyridin-2-ylmethylamino)pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(C)cc(NCc3ccccn3)n2)cc1
InChIInChI=1S/C20H21N5O2/c1-3-27-19(26)15-7-9-16(10-8-15)24-20-23-14(2)12-18(25-20)22-13-17-6-4-5-11-21-17/h4-12H,3,13H2,1-2H3,(H2,22,23,24,25)
InChIKeyNSEIYWDUXYGEDF-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.71
Rot. Bonds7

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

ethyl 4-[[4-methyl-6-(pyridin-2-ylmethylamino)pyrimidin-2-yl]amino]benzoate (PubChem CID 112919225) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is ethyl 4-[[4-methyl-6-(pyridin-2-ylmethylamino)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-methyl-6-(pyridin-2-ylmethylamino)pyrimidin-2-yl]amino]benzoate
PubChem CID112919225
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Nameethyl 4-[[4-methyl-6-(pyridin-2-ylmethylamino)pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(C)cc(NCc3ccccn3)n2)cc1
InChIInChI=1S/C20H21N5O2/c1-3-27-19(26)15-7-9-16(10-8-15)24-20-23-14(2)12-18(25-20)22-13-17-6-4-5-11-21-17/h4-12H,3,13H2,1-2H3,(H2,22,23,24,25)
InChIKeyNSEIYWDUXYGEDF-UHFFFAOYSA-N
XLogP3.71
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[4-methyl-6-(pyridin-2-ylmethylamino)pyrimidin-2-yl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112915600
methyl 4-[[6-methyl-2-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112919358
6-methyl-2-N-phenyl-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112919143
ethyl 4-[[6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112860689
6-methyl-2-N-(4-propan-2-ylphenyl)-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112919161
2-N-(4-bromophenyl)-6-methyl-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112919180
ethyl 4-[[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]amino]benzoate
CID 112920140
2-N-(3,4-difluorophenyl)-6-methyl-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112919248
methyl 4-methyl-6-(pyridin-2-ylmethylamino)pyrimidine-2-carboxylate
CID 66287616
6-methyl-2-N-(4-piperidin-1-ylphenyl)-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112919208
methyl 4-[[4-[(2-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate
CID 112917833
ethyl 4-[(4-amino-6-methylpyrimidin-2-yl)amino]benzoate;hydrochloride
CID 71786088

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-methyl-6-(pyridin-2-ylmethylamino)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-methyl-6-(pyridin-2-ylmethylamino)pyrimidin-2-yl]amino]benzoate (CID 112919225) is ethyl 4-[[4-methyl-6-(pyridin-2-ylmethylamino)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-methyl-6-(pyridin-2-ylmethylamino)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-methyl-6-(pyridin-2-ylmethylamino)pyrimidin-2-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nc(C)cc(NCc3ccccn3)n2)cc1.
What is the InChIKey of ethyl 4-[[4-methyl-6-(pyridin-2-ylmethylamino)pyrimidin-2-yl]amino]benzoate?
The InChIKey is NSEIYWDUXYGEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-3-27-19(26)15-7-9-16(10-8-15)24-20-23-14(2)12-18(25-20)22-13-17-6-4-5-11-21-17/h4-12H,3,13H2,1-2H3,(H2,22,23,24,25).
What are the key properties of ethyl 4-[[4-methyl-6-(pyridin-2-ylmethylamino)pyrimidin-2-yl]amino]benzoate?
ethyl 4-[[4-methyl-6-(pyridin-2-ylmethylamino)pyrimidin-2-yl]amino]benzoate has a molecular weight of 363.42 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-methyl-6-(pyridin-2-ylmethylamino)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112919225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).