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

C11H12Cl3N3O4 — CID 132534051

IUPACdiethyl 6-amino-2-(trichloromethyl)pyrimidine-4,5-dicarboxylate
SMILESCCOC(=O)c1nc(C(Cl)(Cl)Cl)nc(N)c1C(=O)OCC
InChIInChI=1S/C11H12Cl3N3O4/c1-3-20-8(18)5-6(9(19)21-4-2)16-10(11(12,13)14)17-7(5)15/h3-4H2,1-2H3,(H2,15,16,17)
InChIKeyDXQVLEMSJHJTEV-UHFFFAOYSA-N
MW356.59 g/mol
LogP2.24
Rot. Bonds4

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

diethyl 6-amino-2-(trichloromethyl)pyrimidine-4,5-dicarboxylate (PubChem CID 132534051) has the molecular formula C11H12Cl3N3O4 and a molecular weight of 356.59 g/mol. Its IUPAC name is diethyl 6-amino-2-(trichloromethyl)pyrimidine-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 6-amino-2-(trichloromethyl)pyrimidine-4,5-dicarboxylate
PubChem CID132534051
Molecular FormulaC11H12Cl3N3O4
Molecular Weight356.59 g/mol
Exact Mass354.99
IUPAC Namediethyl 6-amino-2-(trichloromethyl)pyrimidine-4,5-dicarboxylate
SMILESCCOC(=O)c1nc(C(Cl)(Cl)Cl)nc(N)c1C(=O)OCC
InChIInChI=1S/C11H12Cl3N3O4/c1-3-20-8(18)5-6(9(19)21-4-2)16-10(11(12,13)14)17-7(5)15/h3-4H2,1-2H3,(H2,15,16,17)
InChIKeyDXQVLEMSJHJTEV-UHFFFAOYSA-N
XLogP2.24
TPSA104.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.59
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

diethyl 6-(dimethylamino)-2-(trichloromethyl)pyrimidine-4,5-dicarboxylate
CID 132534053
diethyl 3,6-diaminopyrazine-2,5-dicarboxylate
CID 15404198
ethyl 3-amino-5,6-bis(trifluoromethyl)pyrazine-2-carboxylate
CID 86657667
ethyl 2-chloro-4,6-dimethylpyrimidine-5-carboxylate
CID 59868739
triethyl 6-bromo-5-hydroxypyridine-2,3,4-tricarboxylate
CID 71567600
diethyl 3,4,5-trichloropyridine-2,6-dicarboxylate;ethane
CID 145166855
ethyl 4-amino-2-(2-chlorophenyl)-6-methylpyrimidine-5-carboxylate
CID 116647802
diethyl 2-amino-6-ethylpyridine-3,4-dicarboxylate
CID 162343069
ethyl 5-amino-1-(3-ethylpentan-3-yl)-2-methylimidazole-4-carboxylate
CID 65038959
diethyl 4-chloroquinoline-2,3-dicarboxylate
CID 169101735
ethyl 2-amino-4-chloroquinoline-3-carboxylate
CID 141107450
tetraethyl 4-pyridin-4-ylpyridine-2,3,5,6-tetracarboxylate
CID 4086243

Frequently Asked Questions

What is the IUPAC name of diethyl 6-amino-2-(trichloromethyl)pyrimidine-4,5-dicarboxylate?
The IUPAC name of diethyl 6-amino-2-(trichloromethyl)pyrimidine-4,5-dicarboxylate (CID 132534051) is diethyl 6-amino-2-(trichloromethyl)pyrimidine-4,5-dicarboxylate.
What is the SMILES notation for diethyl 6-amino-2-(trichloromethyl)pyrimidine-4,5-dicarboxylate?
The canonical SMILES for diethyl 6-amino-2-(trichloromethyl)pyrimidine-4,5-dicarboxylate is CCOC(=O)c1nc(C(Cl)(Cl)Cl)nc(N)c1C(=O)OCC.
What is the InChIKey of diethyl 6-amino-2-(trichloromethyl)pyrimidine-4,5-dicarboxylate?
The InChIKey is DXQVLEMSJHJTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl3N3O4/c1-3-20-8(18)5-6(9(19)21-4-2)16-10(11(12,13)14)17-7(5)15/h3-4H2,1-2H3,(H2,15,16,17).
What are the key properties of diethyl 6-amino-2-(trichloromethyl)pyrimidine-4,5-dicarboxylate?
diethyl 6-amino-2-(trichloromethyl)pyrimidine-4,5-dicarboxylate has a molecular weight of 356.59 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6-amino-2-(trichloromethyl)pyrimidine-4,5-dicarboxylate is sourced from PubChem (CID 132534051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).