diethyl 2,4-dihydro-1H-pyrimidine-3,5-dicarboxylate

C10H16N2O4 — CID 70517933

IUPACdiethyl 2,4-dihydro-1H-pyrimidine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CNCN(C(=O)OCC)C1
InChIInChI=1S/C10H16N2O4/c1-3-15-9(13)8-5-11-7-12(6-8)10(14)16-4-2/h5,11H,3-4,6-7H2,1-2H3
InChIKeyATEABIGPUXKHKR-UHFFFAOYSA-N
MW228.25 g/mol
LogP0.45
Rot. Bonds3

About diethyl 2,4-dihydro-1H-pyrimidine-3,5-dicarboxylate

diethyl 2,4-dihydro-1H-pyrimidine-3,5-dicarboxylate (PubChem CID 70517933) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is diethyl 2,4-dihydro-1H-pyrimidine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,4-dihydro-1H-pyrimidine-3,5-dicarboxylate
PubChem CID70517933
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Namediethyl 2,4-dihydro-1H-pyrimidine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CNCN(C(=O)OCC)C1
InChIInChI=1S/C10H16N2O4/c1-3-15-9(13)8-5-11-7-12(6-8)10(14)16-4-2/h5,11H,3-4,6-7H2,1-2H3
InChIKeyATEABIGPUXKHKR-UHFFFAOYSA-N
XLogP0.45
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl 2,4-dihydro-1H-pyrimidine-3,5-dicarboxylate?
The IUPAC name of diethyl 2,4-dihydro-1H-pyrimidine-3,5-dicarboxylate (CID 70517933) is diethyl 2,4-dihydro-1H-pyrimidine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2,4-dihydro-1H-pyrimidine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2,4-dihydro-1H-pyrimidine-3,5-dicarboxylate is CCOC(=O)C1=CNCN(C(=O)OCC)C1.
What is the InChIKey of diethyl 2,4-dihydro-1H-pyrimidine-3,5-dicarboxylate?
The InChIKey is ATEABIGPUXKHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4/c1-3-15-9(13)8-5-11-7-12(6-8)10(14)16-4-2/h5,11H,3-4,6-7H2,1-2H3.
What are the key properties of diethyl 2,4-dihydro-1H-pyrimidine-3,5-dicarboxylate?
diethyl 2,4-dihydro-1H-pyrimidine-3,5-dicarboxylate has a molecular weight of 228.25 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,4-dihydro-1H-pyrimidine-3,5-dicarboxylate is sourced from PubChem (CID 70517933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).