2-(3-ethoxy-4-ethoxycarbonylphenyl)pyrimidine-4-carboxylic acid

C16H16N2O5 — CID 145227831

IUPAC2-(3-ethoxy-4-ethoxycarbonylphenyl)pyrimidine-4-carboxylic acid
SMILESCCOC(=O)c1ccc(-c2nccc(C(=O)O)n2)cc1OCC
InChIInChI=1S/C16H16N2O5/c1-3-22-13-9-10(5-6-11(13)16(21)23-4-2)14-17-8-7-12(18-14)15(19)20/h5-9H,3-4H2,1-2H3,(H,19,20)
InChIKeyKNGYTOHJWJYQOE-UHFFFAOYSA-N
MW316.31 g/mol
LogP2.42
Rot. Bonds6

About 2-(3-ethoxy-4-ethoxycarbonylphenyl)pyrimidine-4-carboxylic acid

2-(3-ethoxy-4-ethoxycarbonylphenyl)pyrimidine-4-carboxylic acid (PubChem CID 145227831) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is 2-(3-ethoxy-4-ethoxycarbonylphenyl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-ethoxy-4-ethoxycarbonylphenyl)pyrimidine-4-carboxylic acid
PubChem CID145227831
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Name2-(3-ethoxy-4-ethoxycarbonylphenyl)pyrimidine-4-carboxylic acid
SMILESCCOC(=O)c1ccc(-c2nccc(C(=O)O)n2)cc1OCC
InChIInChI=1S/C16H16N2O5/c1-3-22-13-9-10(5-6-11(13)16(21)23-4-2)14-17-8-7-12(18-14)15(19)20/h5-9H,3-4H2,1-2H3,(H,19,20)
InChIKeyKNGYTOHJWJYQOE-UHFFFAOYSA-N
XLogP2.42
TPSA98.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-ethoxy-4-phenylbenzoate
CID 22494159
ethyl 4-carbamoyl-2-ethoxybenzoate
CID 132570188
ethyl 2-[4-(2-ethoxy-2-oxoethoxy)phenyl]pyrimidine-4-carboxylate
CID 174475566
ethyl 2-(3-methoxyphenyl)pyrimidine-4-carboxylate
CID 113341045
ethyl 4-(6-chloropyrimidin-4-yl)-2-ethoxybenzoate
CID 135333692
ethyl 2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxylate
CID 11689277
ethyl 4-(2-chloropropanoyl)-2-ethoxybenzoate
CID 134642958
2-(2-cyano-4-pyridinyl)pyrimidine-4-carboxylic acid
CID 130454649
ethyl 4-(4-ethoxyphenyl)pyridine-2-carboxylate
CID 162649952
ethyl 5-chloro-2,4-diethoxybenzoate
CID 82551541
diethyl 2-hydroperoxybenzene-1,4-dicarboxylate
CID 174358590
ethyl 4-chloro-2-(4-fluoro-3-methoxyphenyl)pyrimidine-5-carboxylate
CID 59777590

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-4-ethoxycarbonylphenyl)pyrimidine-4-carboxylic acid?
The IUPAC name of 2-(3-ethoxy-4-ethoxycarbonylphenyl)pyrimidine-4-carboxylic acid (CID 145227831) is 2-(3-ethoxy-4-ethoxycarbonylphenyl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(3-ethoxy-4-ethoxycarbonylphenyl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(3-ethoxy-4-ethoxycarbonylphenyl)pyrimidine-4-carboxylic acid is CCOC(=O)c1ccc(-c2nccc(C(=O)O)n2)cc1OCC.
What is the InChIKey of 2-(3-ethoxy-4-ethoxycarbonylphenyl)pyrimidine-4-carboxylic acid?
The InChIKey is KNGYTOHJWJYQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5/c1-3-22-13-9-10(5-6-11(13)16(21)23-4-2)14-17-8-7-12(18-14)15(19)20/h5-9H,3-4H2,1-2H3,(H,19,20).
What are the key properties of 2-(3-ethoxy-4-ethoxycarbonylphenyl)pyrimidine-4-carboxylic acid?
2-(3-ethoxy-4-ethoxycarbonylphenyl)pyrimidine-4-carboxylic acid has a molecular weight of 316.31 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-4-ethoxycarbonylphenyl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 145227831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).