ethyl 2-benzyl-3-[(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)amino]propanoate

C23H26N4O2 — CID 56587204

IUPACethyl 2-benzyl-3-[(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)amino]propanoate
SMILESCCOC(=O)C(CNc1nc(-c2ccccn2)nc(C)c1C)Cc1ccccc1
InChIInChI=1S/C23H26N4O2/c1-4-29-23(28)19(14-18-10-6-5-7-11-18)15-25-21-16(2)17(3)26-22(27-21)20-12-8-9-13-24-20/h5-13,19H,4,14-15H2,1-3H3,(H,25,26,27)
InChIKeyBQDMTDIOSZJOJG-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.99
Rot. Bonds8

About ethyl 2-benzyl-3-[(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)amino]propanoate

ethyl 2-benzyl-3-[(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)amino]propanoate (PubChem CID 56587204) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is ethyl 2-benzyl-3-[(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)amino]propanoate.

Molecular Properties

Compound Nameethyl 2-benzyl-3-[(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)amino]propanoate
PubChem CID56587204
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Nameethyl 2-benzyl-3-[(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)amino]propanoate
SMILESCCOC(=O)C(CNc1nc(-c2ccccn2)nc(C)c1C)Cc1ccccc1
InChIInChI=1S/C23H26N4O2/c1-4-29-23(28)19(14-18-10-6-5-7-11-18)15-25-21-16(2)17(3)26-22(27-21)20-12-8-9-13-24-20/h5-13,19H,4,14-15H2,1-3H3,(H,25,26,27)
InChIKeyBQDMTDIOSZJOJG-UHFFFAOYSA-N
XLogP3.99
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-3-[(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)amino]propanoate?
The IUPAC name of ethyl 2-benzyl-3-[(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)amino]propanoate (CID 56587204) is ethyl 2-benzyl-3-[(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)amino]propanoate.
What is the SMILES notation for ethyl 2-benzyl-3-[(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)amino]propanoate?
The canonical SMILES for ethyl 2-benzyl-3-[(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)amino]propanoate is CCOC(=O)C(CNc1nc(-c2ccccn2)nc(C)c1C)Cc1ccccc1.
What is the InChIKey of ethyl 2-benzyl-3-[(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)amino]propanoate?
The InChIKey is BQDMTDIOSZJOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-4-29-23(28)19(14-18-10-6-5-7-11-18)15-25-21-16(2)17(3)26-22(27-21)20-12-8-9-13-24-20/h5-13,19H,4,14-15H2,1-3H3,(H,25,26,27).
What are the key properties of ethyl 2-benzyl-3-[(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)amino]propanoate?
ethyl 2-benzyl-3-[(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)amino]propanoate has a molecular weight of 390.49 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-3-[(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)amino]propanoate is sourced from PubChem (CID 56587204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).