diethyl 6-(dimethylamino)-2-(trichloromethyl)pyrimidine-4,5-dicarboxylate

C13H16Cl3N3O4 — CID 132534053

IUPACdiethyl 6-(dimethylamino)-2-(trichloromethyl)pyrimidine-4,5-dicarboxylate
SMILESCCOC(=O)c1nc(C(Cl)(Cl)Cl)nc(N(C)C)c1C(=O)OCC
InChIInChI=1S/C13H16Cl3N3O4/c1-5-22-10(20)7-8(11(21)23-6-2)17-12(13(14,15)16)18-9(7)19(3)4/h5-6H2,1-4H3
InChIKeyILUFXFXDJBGXQO-UHFFFAOYSA-N
MW384.65 g/mol
LogP2.72
Rot. Bonds5

About diethyl 6-(dimethylamino)-2-(trichloromethyl)pyrimidine-4,5-dicarboxylate

diethyl 6-(dimethylamino)-2-(trichloromethyl)pyrimidine-4,5-dicarboxylate (PubChem CID 132534053) has the molecular formula C13H16Cl3N3O4 and a molecular weight of 384.65 g/mol. Its IUPAC name is diethyl 6-(dimethylamino)-2-(trichloromethyl)pyrimidine-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 6-(dimethylamino)-2-(trichloromethyl)pyrimidine-4,5-dicarboxylate
PubChem CID132534053
Molecular FormulaC13H16Cl3N3O4
Molecular Weight384.65 g/mol
Exact Mass383.02
IUPAC Namediethyl 6-(dimethylamino)-2-(trichloromethyl)pyrimidine-4,5-dicarboxylate
SMILESCCOC(=O)c1nc(C(Cl)(Cl)Cl)nc(N(C)C)c1C(=O)OCC
InChIInChI=1S/C13H16Cl3N3O4/c1-5-22-10(20)7-8(11(21)23-6-2)17-12(13(14,15)16)18-9(7)19(3)4/h5-6H2,1-4H3
InChIKeyILUFXFXDJBGXQO-UHFFFAOYSA-N
XLogP2.72
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.65
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 6-(dimethylamino)-2-(trichloromethyl)pyrimidine-4,5-dicarboxylate?
The IUPAC name of diethyl 6-(dimethylamino)-2-(trichloromethyl)pyrimidine-4,5-dicarboxylate (CID 132534053) is diethyl 6-(dimethylamino)-2-(trichloromethyl)pyrimidine-4,5-dicarboxylate.
What is the SMILES notation for diethyl 6-(dimethylamino)-2-(trichloromethyl)pyrimidine-4,5-dicarboxylate?
The canonical SMILES for diethyl 6-(dimethylamino)-2-(trichloromethyl)pyrimidine-4,5-dicarboxylate is CCOC(=O)c1nc(C(Cl)(Cl)Cl)nc(N(C)C)c1C(=O)OCC.
What is the InChIKey of diethyl 6-(dimethylamino)-2-(trichloromethyl)pyrimidine-4,5-dicarboxylate?
The InChIKey is ILUFXFXDJBGXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl3N3O4/c1-5-22-10(20)7-8(11(21)23-6-2)17-12(13(14,15)16)18-9(7)19(3)4/h5-6H2,1-4H3.
What are the key properties of diethyl 6-(dimethylamino)-2-(trichloromethyl)pyrimidine-4,5-dicarboxylate?
diethyl 6-(dimethylamino)-2-(trichloromethyl)pyrimidine-4,5-dicarboxylate has a molecular weight of 384.65 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6-(dimethylamino)-2-(trichloromethyl)pyrimidine-4,5-dicarboxylate is sourced from PubChem (CID 132534053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).