ethyl 3-[[5-amino-6-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate

C25H29N5O2 — CID 19139525

IUPACethyl 3-[[5-amino-6-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2ncnc(N3CCC(Cc4ccccc4)CC3)c2N)c1
InChIInChI=1S/C25H29N5O2/c1-2-32-25(31)20-9-6-10-21(16-20)29-23-22(26)24(28-17-27-23)30-13-11-19(12-14-30)15-18-7-4-3-5-8-18/h3-10,16-17,19H,2,11-15,26H2,1H3,(H,27,28,29)
InChIKeyIOBPIRDONJGLJU-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.44
Rot. Bonds7

About ethyl 3-[[5-amino-6-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate

ethyl 3-[[5-amino-6-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate (PubChem CID 19139525) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is ethyl 3-[[5-amino-6-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[5-amino-6-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate
PubChem CID19139525
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Nameethyl 3-[[5-amino-6-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2ncnc(N3CCC(Cc4ccccc4)CC3)c2N)c1
InChIInChI=1S/C25H29N5O2/c1-2-32-25(31)20-9-6-10-21(16-20)29-23-22(26)24(28-17-27-23)30-13-11-19(12-14-30)15-18-7-4-3-5-8-18/h3-10,16-17,19H,2,11-15,26H2,1H3,(H,27,28,29)
InChIKeyIOBPIRDONJGLJU-UHFFFAOYSA-N
XLogP4.44
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[[5-amino-6-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

1-[3-[[5-amino-6-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547393
ethyl 1-[5-amino-6-(3-ethoxycarbonylanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19142157
ethyl 3-[[5-amino-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 19138472
6-(4-benzylpiperidin-1-yl)-4-N-(4-ethylphenyl)pyrimidine-4,5-diamine
CID 22544274
ethyl 1-[5-amino-6-(3-ethoxycarbonylanilino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142313
1-[6-(3-acetylanilino)-5-aminopyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22547552
ethyl 3-[[5-amino-6-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 19146402
6-(4-benzylpiperidin-1-yl)-4-N-(2,4-dimethylphenyl)pyrimidine-4,5-diamine
CID 19139421
ethyl 4-[[5-amino-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 19146406
ethyl 3-[[5-amino-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]benzoate
CID 19153422
methyl 1-[5-amino-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]piperidine-4-carboxylate
CID 19148533
ethyl 4-[[5-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzoate
CID 19140626

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-amino-6-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 3-[[5-amino-6-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate (CID 19139525) is ethyl 3-[[5-amino-6-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[5-amino-6-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 3-[[5-amino-6-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1cccc(Nc2ncnc(N3CCC(Cc4ccccc4)CC3)c2N)c1.
What is the InChIKey of ethyl 3-[[5-amino-6-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate?
The InChIKey is IOBPIRDONJGLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-2-32-25(31)20-9-6-10-21(16-20)29-23-22(26)24(28-17-27-23)30-13-11-19(12-14-30)15-18-7-4-3-5-8-18/h3-10,16-17,19H,2,11-15,26H2,1H3,(H,27,28,29).
What are the key properties of ethyl 3-[[5-amino-6-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate?
ethyl 3-[[5-amino-6-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate has a molecular weight of 431.54 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-amino-6-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 19139525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).