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

C19H25N5O2 — CID 19139956

IUPACethyl 4-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncnc(N3CCCC(C)C3)c2N)cc1
InChIInChI=1S/C19H25N5O2/c1-3-26-19(25)14-6-8-15(9-7-14)23-17-16(20)18(22-12-21-17)24-10-4-5-13(2)11-24/h6-9,12-13H,3-5,10-11,20H2,1-2H3,(H,21,22,23)
InChIKeyCMBZFSKEABQLBN-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.22
Rot. Bonds5

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

ethyl 4-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate (PubChem CID 19139956) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is ethyl 4-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate
PubChem CID19139956
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Nameethyl 4-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncnc(N3CCCC(C)C3)c2N)cc1
InChIInChI=1S/C19H25N5O2/c1-3-26-19(25)14-6-8-15(9-7-14)23-17-16(20)18(22-12-21-17)24-10-4-5-13(2)11-24/h6-9,12-13H,3-5,10-11,20H2,1-2H3,(H,21,22,23)
InChIKeyCMBZFSKEABQLBN-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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate (CID 19139956) is ethyl 4-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2ncnc(N3CCCC(C)C3)c2N)cc1.
What is the InChIKey of ethyl 4-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate?
The InChIKey is CMBZFSKEABQLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2/c1-3-26-19(25)14-6-8-15(9-7-14)23-17-16(20)18(22-12-21-17)24-10-4-5-13(2)11-24/h6-9,12-13H,3-5,10-11,20H2,1-2H3,(H,21,22,23).
What are the key properties of ethyl 4-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate?
ethyl 4-[[5-amino-6-(3-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 4-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 19139956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).