4-(5-bromo-2-fluorophenyl)-2-propylpyrimidine-5-carboxylic acid

C14H12BrFN2O2 — CID 157148426

IUPAC4-(5-bromo-2-fluorophenyl)-2-propylpyrimidine-5-carboxylic acid
SMILESCCCc1ncc(C(=O)O)c(-c2cc(Br)ccc2F)n1
InChIInChI=1S/C14H12BrFN2O2/c1-2-3-12-17-7-10(14(19)20)13(18-12)9-6-8(15)4-5-11(9)16/h4-7H,2-3H2,1H3,(H,19,20)
InChIKeyAKYZYOSQMPVNEF-UHFFFAOYSA-N
MW339.16 g/mol
LogP3.70
Rot. Bonds4

About 4-(5-bromo-2-fluorophenyl)-2-propylpyrimidine-5-carboxylic acid

4-(5-bromo-2-fluorophenyl)-2-propylpyrimidine-5-carboxylic acid (PubChem CID 157148426) has the molecular formula C14H12BrFN2O2 and a molecular weight of 339.16 g/mol. Its IUPAC name is 4-(5-bromo-2-fluorophenyl)-2-propylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(5-bromo-2-fluorophenyl)-2-propylpyrimidine-5-carboxylic acid
PubChem CID157148426
Molecular FormulaC14H12BrFN2O2
Molecular Weight339.16 g/mol
Exact Mass338.01
IUPAC Name4-(5-bromo-2-fluorophenyl)-2-propylpyrimidine-5-carboxylic acid
SMILESCCCc1ncc(C(=O)O)c(-c2cc(Br)ccc2F)n1
InChIInChI=1S/C14H12BrFN2O2/c1-2-3-12-17-7-10(14(19)20)13(18-12)9-6-8(15)4-5-11(9)16/h4-7H,2-3H2,1H3,(H,19,20)
InChIKeyAKYZYOSQMPVNEF-UHFFFAOYSA-N
XLogP3.70
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.16
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-fluorophenyl)-2-propylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-(5-bromo-2-fluorophenyl)-2-propylpyrimidine-5-carboxylic acid (CID 157148426) is 4-(5-bromo-2-fluorophenyl)-2-propylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(5-bromo-2-fluorophenyl)-2-propylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(5-bromo-2-fluorophenyl)-2-propylpyrimidine-5-carboxylic acid is CCCc1ncc(C(=O)O)c(-c2cc(Br)ccc2F)n1.
What is the InChIKey of 4-(5-bromo-2-fluorophenyl)-2-propylpyrimidine-5-carboxylic acid?
The InChIKey is AKYZYOSQMPVNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2O2/c1-2-3-12-17-7-10(14(19)20)13(18-12)9-6-8(15)4-5-11(9)16/h4-7H,2-3H2,1H3,(H,19,20).
What are the key properties of 4-(5-bromo-2-fluorophenyl)-2-propylpyrimidine-5-carboxylic acid?
4-(5-bromo-2-fluorophenyl)-2-propylpyrimidine-5-carboxylic acid has a molecular weight of 339.16 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-fluorophenyl)-2-propylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 157148426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).