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

C17H18ClFN2O3 — CID 135202620

IUPAC5-[(4-chloro-2-fluorophenyl)methyl]-4-ethoxy-6-propylpyrimidine-2-carboxylic acid
SMILESCCCc1nc(C(=O)O)nc(OCC)c1Cc1ccc(Cl)cc1F
InChIInChI=1S/C17H18ClFN2O3/c1-3-5-14-12(8-10-6-7-11(18)9-13(10)19)16(24-4-2)21-15(20-14)17(22)23/h6-7,9H,3-5,8H2,1-2H3,(H,22,23)
InChIKeySHEFJZNVULFBAU-UHFFFAOYSA-N
MW352.79 g/mol
LogP3.91
Rot. Bonds7

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

5-[(4-chloro-2-fluorophenyl)methyl]-4-ethoxy-6-propylpyrimidine-2-carboxylic acid (PubChem CID 135202620) has the molecular formula C17H18ClFN2O3 and a molecular weight of 352.79 g/mol. Its IUPAC name is 5-[(4-chloro-2-fluorophenyl)methyl]-4-ethoxy-6-propylpyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-chloro-2-fluorophenyl)methyl]-4-ethoxy-6-propylpyrimidine-2-carboxylic acid
PubChem CID135202620
Molecular FormulaC17H18ClFN2O3
Molecular Weight352.79 g/mol
Exact Mass352.10
IUPAC Name5-[(4-chloro-2-fluorophenyl)methyl]-4-ethoxy-6-propylpyrimidine-2-carboxylic acid
SMILESCCCc1nc(C(=O)O)nc(OCC)c1Cc1ccc(Cl)cc1F
InChIInChI=1S/C17H18ClFN2O3/c1-3-5-14-12(8-10-6-7-11(18)9-13(10)19)16(24-4-2)21-15(20-14)17(22)23/h6-7,9H,3-5,8H2,1-2H3,(H,22,23)
InChIKeySHEFJZNVULFBAU-UHFFFAOYSA-N
XLogP3.91
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.79
LogP ≤ 53.91
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-propylpyrimidine-2-carboxylic acid?
The IUPAC name of 5-[(4-chloro-2-fluorophenyl)methyl]-4-ethoxy-6-propylpyrimidine-2-carboxylic acid (CID 135202620) is 5-[(4-chloro-2-fluorophenyl)methyl]-4-ethoxy-6-propylpyrimidine-2-carboxylic acid.
What is the SMILES notation for 5-[(4-chloro-2-fluorophenyl)methyl]-4-ethoxy-6-propylpyrimidine-2-carboxylic acid?
The canonical SMILES for 5-[(4-chloro-2-fluorophenyl)methyl]-4-ethoxy-6-propylpyrimidine-2-carboxylic acid is CCCc1nc(C(=O)O)nc(OCC)c1Cc1ccc(Cl)cc1F.
What is the InChIKey of 5-[(4-chloro-2-fluorophenyl)methyl]-4-ethoxy-6-propylpyrimidine-2-carboxylic acid?
The InChIKey is SHEFJZNVULFBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN2O3/c1-3-5-14-12(8-10-6-7-11(18)9-13(10)19)16(24-4-2)21-15(20-14)17(22)23/h6-7,9H,3-5,8H2,1-2H3,(H,22,23).
What are the key properties of 5-[(4-chloro-2-fluorophenyl)methyl]-4-ethoxy-6-propylpyrimidine-2-carboxylic acid?
5-[(4-chloro-2-fluorophenyl)methyl]-4-ethoxy-6-propylpyrimidine-2-carboxylic acid has a molecular weight of 352.79 g/mol, XLogP of 3.91, 7 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-propylpyrimidine-2-carboxylic acid is sourced from PubChem (CID 135202620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).