5-[(4-chloro-2-fluorophenyl)methyl]-4-ethoxy-6-ethylpyrimidine-2-carboxylic acid

C16H16ClFN2O3 — CID 135202611

IUPAC5-[(4-chloro-2-fluorophenyl)methyl]-4-ethoxy-6-ethylpyrimidine-2-carboxylic acid
SMILESCCOc1nc(C(=O)O)nc(CC)c1Cc1ccc(Cl)cc1F
InChIInChI=1S/C16H16ClFN2O3/c1-3-13-11(7-9-5-6-10(17)8-12(9)18)15(23-4-2)20-14(19-13)16(21)22/h5-6,8H,3-4,7H2,1-2H3,(H,21,22)
InChIKeyOGFLENVQKDOVRU-UHFFFAOYSA-N
MW338.77 g/mol
LogP3.52
Rot. Bonds6

About 5-[(4-chloro-2-fluorophenyl)methyl]-4-ethoxy-6-ethylpyrimidine-2-carboxylic acid

5-[(4-chloro-2-fluorophenyl)methyl]-4-ethoxy-6-ethylpyrimidine-2-carboxylic acid (PubChem CID 135202611) has the molecular formula C16H16ClFN2O3 and a molecular weight of 338.77 g/mol. Its IUPAC name is 5-[(4-chloro-2-fluorophenyl)methyl]-4-ethoxy-6-ethylpyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-chloro-2-fluorophenyl)methyl]-4-ethoxy-6-ethylpyrimidine-2-carboxylic acid
PubChem CID135202611
Molecular FormulaC16H16ClFN2O3
Molecular Weight338.77 g/mol
Exact Mass338.08
IUPAC Name5-[(4-chloro-2-fluorophenyl)methyl]-4-ethoxy-6-ethylpyrimidine-2-carboxylic acid
SMILESCCOc1nc(C(=O)O)nc(CC)c1Cc1ccc(Cl)cc1F
InChIInChI=1S/C16H16ClFN2O3/c1-3-13-11(7-9-5-6-10(17)8-12(9)18)15(23-4-2)20-14(19-13)16(21)22/h5-6,8H,3-4,7H2,1-2H3,(H,21,22)
InChIKeyOGFLENVQKDOVRU-UHFFFAOYSA-N
XLogP3.52
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.77
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-2-fluorophenyl)methyl]-4-ethoxy-6-ethylpyrimidine-2-carboxylic acid?
The IUPAC name of 5-[(4-chloro-2-fluorophenyl)methyl]-4-ethoxy-6-ethylpyrimidine-2-carboxylic acid (CID 135202611) is 5-[(4-chloro-2-fluorophenyl)methyl]-4-ethoxy-6-ethylpyrimidine-2-carboxylic acid.
What is the SMILES notation for 5-[(4-chloro-2-fluorophenyl)methyl]-4-ethoxy-6-ethylpyrimidine-2-carboxylic acid?
The canonical SMILES for 5-[(4-chloro-2-fluorophenyl)methyl]-4-ethoxy-6-ethylpyrimidine-2-carboxylic acid is CCOc1nc(C(=O)O)nc(CC)c1Cc1ccc(Cl)cc1F.
What is the InChIKey of 5-[(4-chloro-2-fluorophenyl)methyl]-4-ethoxy-6-ethylpyrimidine-2-carboxylic acid?
The InChIKey is OGFLENVQKDOVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2O3/c1-3-13-11(7-9-5-6-10(17)8-12(9)18)15(23-4-2)20-14(19-13)16(21)22/h5-6,8H,3-4,7H2,1-2H3,(H,21,22).
What are the key properties of 5-[(4-chloro-2-fluorophenyl)methyl]-4-ethoxy-6-ethylpyrimidine-2-carboxylic acid?
5-[(4-chloro-2-fluorophenyl)methyl]-4-ethoxy-6-ethylpyrimidine-2-carboxylic acid has a molecular weight of 338.77 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-2-fluorophenyl)methyl]-4-ethoxy-6-ethylpyrimidine-2-carboxylic acid is sourced from PubChem (CID 135202611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).