diethyl pyrimidine-4,5-dicarboxylate

C10H12N2O4 — CID 13000769

IUPACdiethyl pyrimidine-4,5-dicarboxylate
SMILESCCOC(=O)c1cncnc1C(=O)OCC
InChIInChI=1S/C10H12N2O4/c1-3-15-9(13)7-5-11-6-12-8(7)10(14)16-4-2/h5-6H,3-4H2,1-2H3
InChIKeySSEHRLNTVKILCW-UHFFFAOYSA-N
MW224.22 g/mol
LogP0.83
Rot. Bonds4

About diethyl pyrimidine-4,5-dicarboxylate

diethyl pyrimidine-4,5-dicarboxylate (PubChem CID 13000769) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is diethyl pyrimidine-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl pyrimidine-4,5-dicarboxylate
PubChem CID13000769
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Namediethyl pyrimidine-4,5-dicarboxylate
SMILESCCOC(=O)c1cncnc1C(=O)OCC
InChIInChI=1S/C10H12N2O4/c1-3-15-9(13)7-5-11-6-12-8(7)10(14)16-4-2/h5-6H,3-4H2,1-2H3
InChIKeySSEHRLNTVKILCW-UHFFFAOYSA-N
XLogP0.83
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-cyclopropylpyrimidine-5-carboxylate
CID 22831718
diethyl 5-chloropyridine-2,3-dicarboxylate
CID 14097638
ethyl 4-phenylpyrimidine-5-carboxylate;4-phenylpyrimidine-5-carboxylic acid
CID 159272594
ethyl 1,3,5-triazine-2-carboxylate
CID 23260906
diethyl 5-propylpyridine-2,3-dicarboxylate
CID 14097634
diethyl 5-(bromomethyl)pyridine-2,3-dicarboxylate
CID 141448737
ethyl 7-oxo-8H-pteridine-6-carboxylate
CID 125448912
ethyl 4-fluoro-5-methylpyridine-3-carboxylate
CID 130953044
ethyl 2-methyl-1,3-oxazole-5-carboxylate
CID 12639612
5-chloro-2-ethoxycarbonylpyridine-3-carboxylic acid
CID 131431578
ethyl 4-pyrimidin-5-ylbenzoate
CID 12946641
ethyl 2-iodo-4-methylpyrimidine-5-carboxylate
CID 89308178

Frequently Asked Questions

What is the IUPAC name of diethyl pyrimidine-4,5-dicarboxylate?
The IUPAC name of diethyl pyrimidine-4,5-dicarboxylate (CID 13000769) is diethyl pyrimidine-4,5-dicarboxylate.
What is the SMILES notation for diethyl pyrimidine-4,5-dicarboxylate?
The canonical SMILES for diethyl pyrimidine-4,5-dicarboxylate is CCOC(=O)c1cncnc1C(=O)OCC.
What is the InChIKey of diethyl pyrimidine-4,5-dicarboxylate?
The InChIKey is SSEHRLNTVKILCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4/c1-3-15-9(13)7-5-11-6-12-8(7)10(14)16-4-2/h5-6H,3-4H2,1-2H3.
What are the key properties of diethyl pyrimidine-4,5-dicarboxylate?
diethyl pyrimidine-4,5-dicarboxylate has a molecular weight of 224.22 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl pyrimidine-4,5-dicarboxylate is sourced from PubChem (CID 13000769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).