ethyl 6-oxo-2-(propoxymethyl)-1H-pyrimidine-5-carboxylate

C11H16N2O4 — CID 62022841

IUPACethyl 6-oxo-2-(propoxymethyl)-1H-pyrimidine-5-carboxylate
SMILESCCCOCc1ncc(C(=O)OCC)c(=O)[nH]1
InChIInChI=1S/C11H16N2O4/c1-3-5-16-7-9-12-6-8(10(14)13-9)11(15)17-4-2/h6H,3-5,7H2,1-2H3,(H,12,13,14)
InChIKeyNQFUUJFDJJIOHP-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.87
Rot. Bonds6

About ethyl 6-oxo-2-(propoxymethyl)-1H-pyrimidine-5-carboxylate

ethyl 6-oxo-2-(propoxymethyl)-1H-pyrimidine-5-carboxylate (PubChem CID 62022841) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is ethyl 6-oxo-2-(propoxymethyl)-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-oxo-2-(propoxymethyl)-1H-pyrimidine-5-carboxylate
PubChem CID62022841
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Nameethyl 6-oxo-2-(propoxymethyl)-1H-pyrimidine-5-carboxylate
SMILESCCCOCc1ncc(C(=O)OCC)c(=O)[nH]1
InChIInChI=1S/C11H16N2O4/c1-3-5-16-7-9-12-6-8(10(14)13-9)11(15)17-4-2/h6H,3-5,7H2,1-2H3,(H,12,13,14)
InChIKeyNQFUUJFDJJIOHP-UHFFFAOYSA-N
XLogP0.87
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-oxo-2-(propoxymethyl)-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-oxo-2-(propoxymethyl)-1H-pyrimidine-5-carboxylate (CID 62022841) is ethyl 6-oxo-2-(propoxymethyl)-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-oxo-2-(propoxymethyl)-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-oxo-2-(propoxymethyl)-1H-pyrimidine-5-carboxylate is CCCOCc1ncc(C(=O)OCC)c(=O)[nH]1.
What is the InChIKey of ethyl 6-oxo-2-(propoxymethyl)-1H-pyrimidine-5-carboxylate?
The InChIKey is NQFUUJFDJJIOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-3-5-16-7-9-12-6-8(10(14)13-9)11(15)17-4-2/h6H,3-5,7H2,1-2H3,(H,12,13,14).
What are the key properties of ethyl 6-oxo-2-(propoxymethyl)-1H-pyrimidine-5-carboxylate?
ethyl 6-oxo-2-(propoxymethyl)-1H-pyrimidine-5-carboxylate has a molecular weight of 240.26 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-oxo-2-(propoxymethyl)-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 62022841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).