diethyl 2-(5-aminopyrimidin-2-yl)-2-phenylpropanedioate

C17H19N3O4 — CID 142487380

IUPACdiethyl 2-(5-aminopyrimidin-2-yl)-2-phenylpropanedioate
SMILESCCOC(=O)C(C(=O)OCC)(c1ccccc1)c1ncc(N)cn1
InChIInChI=1S/C17H19N3O4/c1-3-23-15(21)17(16(22)24-4-2,12-8-6-5-7-9-12)14-19-10-13(18)11-20-14/h5-11H,3-4,18H2,1-2H3
InChIKeyWCVDEJZCTIGBSB-UHFFFAOYSA-N
MW329.36 g/mol
LogP1.47
Rot. Bonds6

About diethyl 2-(5-aminopyrimidin-2-yl)-2-phenylpropanedioate

diethyl 2-(5-aminopyrimidin-2-yl)-2-phenylpropanedioate (PubChem CID 142487380) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is diethyl 2-(5-aminopyrimidin-2-yl)-2-phenylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(5-aminopyrimidin-2-yl)-2-phenylpropanedioate
PubChem CID142487380
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Namediethyl 2-(5-aminopyrimidin-2-yl)-2-phenylpropanedioate
SMILESCCOC(=O)C(C(=O)OCC)(c1ccccc1)c1ncc(N)cn1
InChIInChI=1S/C17H19N3O4/c1-3-23-15(21)17(16(22)24-4-2,12-8-6-5-7-9-12)14-19-10-13(18)11-20-14/h5-11H,3-4,18H2,1-2H3
InChIKeyWCVDEJZCTIGBSB-UHFFFAOYSA-N
XLogP1.47
TPSA104.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl 2-(5-aminopyrimidin-2-yl)-2-phenylpropanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
diethyl 2-iodo-2-phenylpropanedioate
CID 168868817
diethyl 2-(hydroxymethyl)-2-phenylpropanedioate
CID 22236963
3-ethoxycarbonyl-3-phenylpentanoic acid
CID 175261723
diethyl 2-methylsulfanyl-2-phenylpropanedioate
CID 10517021
ethyl 2-hydroxy-2-methoxy-2-phenylacetate
CID 163409597
ethyl 2,3-diamino-2-phenylpropanoate
CID 174452427
diethyl 2-azido-2-phenylpropanedioate
CID 14066098
ethyl 3-(4-methoxyanilino)-3-oxo-2,2-diphenylpropanoate
CID 71516178
ethyl 2-phenoxy-2,2-diphenylacetate
CID 134961459
ethyl 2-ethoxy-2-phenylbutanoate
CID 141059319
ethyl 2-hydroxy-2-phenyl-2-(1,3-thiazol-2-yl)acetate
CID 121000290

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(5-aminopyrimidin-2-yl)-2-phenylpropanedioate?
The IUPAC name of diethyl 2-(5-aminopyrimidin-2-yl)-2-phenylpropanedioate (CID 142487380) is diethyl 2-(5-aminopyrimidin-2-yl)-2-phenylpropanedioate.
What is the SMILES notation for diethyl 2-(5-aminopyrimidin-2-yl)-2-phenylpropanedioate?
The canonical SMILES for diethyl 2-(5-aminopyrimidin-2-yl)-2-phenylpropanedioate is CCOC(=O)C(C(=O)OCC)(c1ccccc1)c1ncc(N)cn1.
What is the InChIKey of diethyl 2-(5-aminopyrimidin-2-yl)-2-phenylpropanedioate?
The InChIKey is WCVDEJZCTIGBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-3-23-15(21)17(16(22)24-4-2,12-8-6-5-7-9-12)14-19-10-13(18)11-20-14/h5-11H,3-4,18H2,1-2H3.
What are the key properties of diethyl 2-(5-aminopyrimidin-2-yl)-2-phenylpropanedioate?
diethyl 2-(5-aminopyrimidin-2-yl)-2-phenylpropanedioate has a molecular weight of 329.36 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(5-aminopyrimidin-2-yl)-2-phenylpropanedioate is sourced from PubChem (CID 142487380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).