ethyl 2-[[5-amino-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate

C19H25N5O2 — CID 19140401

IUPACethyl 2-[[5-amino-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ncnc(N2CCC(C)CC2)c1N
InChIInChI=1S/C19H25N5O2/c1-3-26-19(25)14-6-4-5-7-15(14)23-17-16(20)18(22-12-21-17)24-10-8-13(2)9-11-24/h4-7,12-13H,3,8-11,20H2,1-2H3,(H,21,22,23)
InChIKeyMDHIBFGWGUMPBD-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.22
Rot. Bonds5

About ethyl 2-[[5-amino-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate

ethyl 2-[[5-amino-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate (PubChem CID 19140401) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is ethyl 2-[[5-amino-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[5-amino-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate
PubChem CID19140401
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Nameethyl 2-[[5-amino-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ncnc(N2CCC(C)CC2)c1N
InChIInChI=1S/C19H25N5O2/c1-3-26-19(25)14-6-4-5-7-15(14)23-17-16(20)18(22-12-21-17)24-10-8-13(2)9-11-24/h4-7,12-13H,3,8-11,20H2,1-2H3,(H,21,22,23)
InChIKeyMDHIBFGWGUMPBD-UHFFFAOYSA-N
XLogP3.22
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[[5-amino-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 19140292
ethyl 1-[5-amino-6-(2-ethoxycarbonylanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19142183
ethyl 2-[[5-amino-6-(2-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 19147874
ethyl 2-[[5-amino-6-(ethylamino)pyrimidin-4-yl]amino]benzoate
CID 19135337
ethyl 2-[[5-amino-6-(2-chloroanilino)pyrimidin-4-yl]amino]benzoate
CID 19147988
ethyl 2-[[5-amino-6-(benzotriazol-1-yl)pyrimidin-4-yl]amino]benzoate
CID 19154268
ethyl 2-[[5-amino-6-(2,2-diphenylhydrazinyl)pyrimidin-4-yl]amino]benzoate
CID 19146679
ethyl 2-[(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)amino]benzoate
CID 23489486
ethyl 2-[[5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 23490593
6-(4-methylpiperidin-1-yl)-4-N-(2-methylquinolin-5-yl)pyrimidine-4,5-diamine
CID 19140413
ethyl 2-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 22546738
1-[5-amino-6-(2-methoxyanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 19148218

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-amino-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[5-amino-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate (CID 19140401) is ethyl 2-[[5-amino-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[5-amino-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[5-amino-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1ncnc(N2CCC(C)CC2)c1N.
What is the InChIKey of ethyl 2-[[5-amino-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate?
The InChIKey is MDHIBFGWGUMPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2/c1-3-26-19(25)14-6-4-5-7-15(14)23-17-16(20)18(22-12-21-17)24-10-8-13(2)9-11-24/h4-7,12-13H,3,8-11,20H2,1-2H3,(H,21,22,23).
What are the key properties of ethyl 2-[[5-amino-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate?
ethyl 2-[[5-amino-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate has a molecular weight of 355.44 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-amino-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 19140401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).