ethyl 2-[4-(2-ethoxy-2-oxoethoxy)phenyl]pyrimidine-4-carboxylate

C17H18N2O5 — CID 174475566

IUPACethyl 2-[4-(2-ethoxy-2-oxoethoxy)phenyl]pyrimidine-4-carboxylate
SMILESCCOC(=O)COc1ccc(-c2nccc(C(=O)OCC)n2)cc1
InChIInChI=1S/C17H18N2O5/c1-3-22-15(20)11-24-13-7-5-12(6-8-13)16-18-10-9-14(19-16)17(21)23-4-2/h5-10H,3-4,11H2,1-2H3
InChIKeyTXHZDEPOHASJHE-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.26
Rot. Bonds7

About ethyl 2-[4-(2-ethoxy-2-oxoethoxy)phenyl]pyrimidine-4-carboxylate

ethyl 2-[4-(2-ethoxy-2-oxoethoxy)phenyl]pyrimidine-4-carboxylate (PubChem CID 174475566) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is ethyl 2-[4-(2-ethoxy-2-oxoethoxy)phenyl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(2-ethoxy-2-oxoethoxy)phenyl]pyrimidine-4-carboxylate
PubChem CID174475566
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Nameethyl 2-[4-(2-ethoxy-2-oxoethoxy)phenyl]pyrimidine-4-carboxylate
SMILESCCOC(=O)COc1ccc(-c2nccc(C(=O)OCC)n2)cc1
InChIInChI=1S/C17H18N2O5/c1-3-22-15(20)11-24-13-7-5-12(6-8-13)16-18-10-9-14(19-16)17(21)23-4-2/h5-10H,3-4,11H2,1-2H3
InChIKeyTXHZDEPOHASJHE-UHFFFAOYSA-N
XLogP2.26
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxylate
CID 11689277
ethyl 2-(3-methoxyphenyl)pyrimidine-4-carboxylate
CID 113341045
ethyl 2-[6-(1,3-oxazol-2-yl)naphthalen-2-yl]oxyacetate
CID 10447326
ethyl 4-(4-ethoxyphenyl)pyridine-2-carboxylate
CID 162649952
2-(3-ethoxy-4-ethoxycarbonylphenyl)pyrimidine-4-carboxylic acid
CID 145227831
ethyl 2-(3-ethyl-4-pyridinyl)pyrimidine-4-carboxylate
CID 114204873
ethyl 2-[4-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenoxy]acetate
CID 7310631
ethyl 4-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]benzoate
CID 69230482
ethyl 2-(5-bromo-2-methylphenyl)pyrimidine-4-carboxylate
CID 112751700
ethyl 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]acetate
CID 11727535
ethyl 2-[3,5-bis(2-ethoxy-2-oxoethoxy)phenoxy]acetate
CID 71361550
ethyl 2-isoquinolin-6-yloxyacetate
CID 138975938

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2-ethoxy-2-oxoethoxy)phenyl]pyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-[4-(2-ethoxy-2-oxoethoxy)phenyl]pyrimidine-4-carboxylate (CID 174475566) is ethyl 2-[4-(2-ethoxy-2-oxoethoxy)phenyl]pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-[4-(2-ethoxy-2-oxoethoxy)phenyl]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-[4-(2-ethoxy-2-oxoethoxy)phenyl]pyrimidine-4-carboxylate is CCOC(=O)COc1ccc(-c2nccc(C(=O)OCC)n2)cc1.
What is the InChIKey of ethyl 2-[4-(2-ethoxy-2-oxoethoxy)phenyl]pyrimidine-4-carboxylate?
The InChIKey is TXHZDEPOHASJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-3-22-15(20)11-24-13-7-5-12(6-8-13)16-18-10-9-14(19-16)17(21)23-4-2/h5-10H,3-4,11H2,1-2H3.
What are the key properties of ethyl 2-[4-(2-ethoxy-2-oxoethoxy)phenyl]pyrimidine-4-carboxylate?
ethyl 2-[4-(2-ethoxy-2-oxoethoxy)phenyl]pyrimidine-4-carboxylate has a molecular weight of 330.34 g/mol, XLogP of 2.26, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2-ethoxy-2-oxoethoxy)phenyl]pyrimidine-4-carboxylate is sourced from PubChem (CID 174475566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).