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

C17H20N2O4 — CID 12535803

IUPACethyl 2-(2-butoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCCCOc1ccccc1-c1ncc(C(=O)OCC)c(=O)[nH]1
InChIInChI=1S/C17H20N2O4/c1-3-5-10-23-14-9-7-6-8-12(14)15-18-11-13(16(20)19-15)17(21)22-4-2/h6-9,11H,3-5,10H2,1-2H3,(H,18,19,20)
InChIKeyQCQYODARJSKOCU-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.79
Rot. Bonds7

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

ethyl 2-(2-butoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 12535803) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is ethyl 2-(2-butoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-butoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylate
PubChem CID12535803
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Nameethyl 2-(2-butoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCCCOc1ccccc1-c1ncc(C(=O)OCC)c(=O)[nH]1
InChIInChI=1S/C17H20N2O4/c1-3-5-10-23-14-9-7-6-8-12(14)15-18-11-13(16(20)19-15)17(21)22-4-2/h6-9,11H,3-5,10H2,1-2H3,(H,18,19,20)
InChIKeyQCQYODARJSKOCU-UHFFFAOYSA-N
XLogP2.79
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.79
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 2-(2-butoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(2-butoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylate (CID 12535803) is ethyl 2-(2-butoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(2-butoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(2-butoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylate is CCCCOc1ccccc1-c1ncc(C(=O)OCC)c(=O)[nH]1.
What is the InChIKey of ethyl 2-(2-butoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is QCQYODARJSKOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-3-5-10-23-14-9-7-6-8-12(14)15-18-11-13(16(20)19-15)17(21)22-4-2/h6-9,11H,3-5,10H2,1-2H3,(H,18,19,20).
What are the key properties of ethyl 2-(2-butoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylate?
ethyl 2-(2-butoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 316.36 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-butoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 12535803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).