diethyl 2-[2-(dimethylamino)pyrimidin-4-yl]propanedioate

C13H19N3O4 — CID 104573510

IUPACdiethyl 2-[2-(dimethylamino)pyrimidin-4-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ccnc(N(C)C)n1
InChIInChI=1S/C13H19N3O4/c1-5-19-11(17)10(12(18)20-6-2)9-7-8-14-13(15-9)16(3)4/h7-8,10H,5-6H2,1-4H3
InChIKeyZQRDBXKAEIJIRC-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.75
Rot. Bonds6

About diethyl 2-[2-(dimethylamino)pyrimidin-4-yl]propanedioate

diethyl 2-[2-(dimethylamino)pyrimidin-4-yl]propanedioate (PubChem CID 104573510) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is diethyl 2-[2-(dimethylamino)pyrimidin-4-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-(dimethylamino)pyrimidin-4-yl]propanedioate
PubChem CID104573510
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Namediethyl 2-[2-(dimethylamino)pyrimidin-4-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ccnc(N(C)C)n1
InChIInChI=1S/C13H19N3O4/c1-5-19-11(17)10(12(18)20-6-2)9-7-8-14-13(15-9)16(3)4/h7-8,10H,5-6H2,1-4H3
InChIKeyZQRDBXKAEIJIRC-UHFFFAOYSA-N
XLogP0.75
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-4-propan-2-ylpyrimidin-2-amine
CID 10820941
diethyl 2-(6-chloro-2-pyridinyl)propanedioate
CID 121003668
ethyl (3R)-3-amino-3-(2-methylpyrimidin-4-yl)propanoate
CID 115527131
diethyl 2-(4-propan-2-yloxypyrimidin-2-yl)propanedioate
CID 104573477
2-[2-(dimethylamino)pyrimidin-4-yl]-3-(3-methylphenyl)propanoic acid
CID 104572640
2-chloro-N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-N-methylacetamide
CID 146107324
ethyl 4-amino-2-(dimethylamino)pyrimidine-5-carboxylate
CID 71220661
ethyl 2-[methyl-(4-methylpyrimidin-2-yl)amino]acetate
CID 62958932
4-[2-(ethylamino)pentan-3-yl]-N,N-dimethylpyrimidin-2-amine
CID 64830506
2-[[2-(dimethylamino)pyrimidin-4-yl]amino]-N-ethyl-N-methylacetamide
CID 104925840
3-bromo-2-[2-(dimethylamino)pyrimidin-4-yl]propanenitrile
CID 64830112
diethyl 2-(2-chloro-3-pyridinyl)propanedioate
CID 141446952

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-(dimethylamino)pyrimidin-4-yl]propanedioate?
The IUPAC name of diethyl 2-[2-(dimethylamino)pyrimidin-4-yl]propanedioate (CID 104573510) is diethyl 2-[2-(dimethylamino)pyrimidin-4-yl]propanedioate.
What is the SMILES notation for diethyl 2-[2-(dimethylamino)pyrimidin-4-yl]propanedioate?
The canonical SMILES for diethyl 2-[2-(dimethylamino)pyrimidin-4-yl]propanedioate is CCOC(=O)C(C(=O)OCC)c1ccnc(N(C)C)n1.
What is the InChIKey of diethyl 2-[2-(dimethylamino)pyrimidin-4-yl]propanedioate?
The InChIKey is ZQRDBXKAEIJIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-5-19-11(17)10(12(18)20-6-2)9-7-8-14-13(15-9)16(3)4/h7-8,10H,5-6H2,1-4H3.
What are the key properties of diethyl 2-[2-(dimethylamino)pyrimidin-4-yl]propanedioate?
diethyl 2-[2-(dimethylamino)pyrimidin-4-yl]propanedioate has a molecular weight of 281.31 g/mol, XLogP of 0.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-(dimethylamino)pyrimidin-4-yl]propanedioate is sourced from PubChem (CID 104573510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).