ethyl 4-[[2-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoate

C18H25N5O2 — CID 112913096

IUPACethyl 4-[[2-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(C)nc(NCCN(C)C)n2)cc1
InChIInChI=1S/C18H25N5O2/c1-5-25-17(24)14-6-8-15(9-7-14)21-16-12-13(2)20-18(22-16)19-10-11-23(3)4/h6-9,12H,5,10-11H2,1-4H3,(H2,19,20,21,22)
InChIKeyLSMNJJYEUGYKEC-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.68
Rot. Bonds8

About ethyl 4-[[2-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoate

ethyl 4-[[2-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoate (PubChem CID 112913096) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is ethyl 4-[[2-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoate
PubChem CID112913096
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Nameethyl 4-[[2-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(C)nc(NCCN(C)C)n2)cc1
InChIInChI=1S/C18H25N5O2/c1-5-25-17(24)14-6-8-15(9-7-14)21-16-12-13(2)20-18(22-16)19-10-11-23(3)4/h6-9,12H,5,10-11H2,1-4H3,(H2,19,20,21,22)
InChIKeyLSMNJJYEUGYKEC-UHFFFAOYSA-N
XLogP2.68
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 3-[[2-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoate
CID 112913072
ethyl 4-[[2-(cyclopropylamino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112907661
ethyl 4-[[6-methyl-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112929119
ethyl 4-[[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]amino]benzoate
CID 112920140
ethyl 4-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112915600
N-[4-[[4-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112912891
ethyl 4-[[6-[3-(dimethylamino)propylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
CID 109366834
ethyl 4-[(4-amino-6-methylpyrimidin-2-yl)amino]benzoate;hydrochloride
CID 71786088
4-N-[2-(dimethylamino)ethyl]-6-methyl-2-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 112912839
2-N-[2-(dimethylamino)ethyl]-6-methyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112913066
ethyl 4-[[5-[2-(dimethylamino)ethylcarbamoyl]pyrazin-2-yl]amino]benzoate
CID 109277253
ethyl 4-[[4-methyl-6-(pyridin-2-ylmethylamino)pyrimidin-2-yl]amino]benzoate
CID 112919225

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoate (CID 112913096) is ethyl 4-[[2-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2cc(C)nc(NCCN(C)C)n2)cc1.
What is the InChIKey of ethyl 4-[[2-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoate?
The InChIKey is LSMNJJYEUGYKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-5-25-17(24)14-6-8-15(9-7-14)21-16-12-13(2)20-18(22-16)19-10-11-23(3)4/h6-9,12H,5,10-11H2,1-4H3,(H2,19,20,21,22).
What are the key properties of ethyl 4-[[2-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoate?
ethyl 4-[[2-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoate has a molecular weight of 343.43 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112913096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).