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

C19H19N5O2 — CID 112860689

IUPACethyl 4-[[6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(NCc3ccccn3)ncn2)cc1
InChIInChI=1S/C19H19N5O2/c1-2-26-19(25)14-6-8-15(9-7-14)24-18-11-17(22-13-23-18)21-12-16-5-3-4-10-20-16/h3-11,13H,2,12H2,1H3,(H2,21,22,23,24)
InChIKeyFMCAVJDQOUZRBK-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.40
Rot. Bonds7

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

ethyl 4-[[6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112860689) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is ethyl 4-[[6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate
PubChem CID112860689
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Nameethyl 4-[[6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(NCc3ccccn3)ncn2)cc1
InChIInChI=1S/C19H19N5O2/c1-2-26-19(25)14-6-8-15(9-7-14)24-18-11-17(22-13-23-18)21-12-16-5-3-4-10-20-16/h3-11,13H,2,12H2,1H3,(H2,21,22,23,24)
InChIKeyFMCAVJDQOUZRBK-UHFFFAOYSA-N
XLogP3.40
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[[4-methyl-6-(pyridin-2-ylmethylamino)pyrimidin-2-yl]amino]benzoate
CID 112919225
ethyl 4-[[6-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112860170
ethyl 4-[[6-(2-hydroxyethylamino)pyrimidin-4-yl]amino]benzoate
CID 53259305
ethyl 4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoate
CID 122281743
ethyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112860310
4-N-(4-bromophenyl)-6-N-(pyridin-2-ylmethyl)pyrimidine-4,6-diamine
CID 112860644
3-[[6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoic acid
CID 113193062
ethyl 4-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]benzoate
CID 112867089
methyl 4-[[6-methyl-2-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112919358
ethyl 4-[[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 112866544
ethyl 4-[[6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865962
ethyl 4-[(6-anilinopyrimidine-4-carbonyl)amino]benzoate
CID 109355772

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate (CID 112860689) is ethyl 4-[[6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2cc(NCc3ccccn3)ncn2)cc1.
What is the InChIKey of ethyl 4-[[6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is FMCAVJDQOUZRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2/c1-2-26-19(25)14-6-8-15(9-7-14)24-18-11-17(22-13-23-18)21-12-16-5-3-4-10-20-16/h3-11,13H,2,12H2,1H3,(H2,21,22,23,24).
What are the key properties of ethyl 4-[[6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate?
ethyl 4-[[6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 349.39 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112860689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).