2-(3-bromo-4-fluorophenyl)-4-propan-2-ylpyrimidine-5-carboxylic acid

C14H12BrFN2O2 — CID 82801577

IUPAC2-(3-bromo-4-fluorophenyl)-4-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCC(C)c1nc(-c2ccc(F)c(Br)c2)ncc1C(=O)O
InChIInChI=1S/C14H12BrFN2O2/c1-7(2)12-9(14(19)20)6-17-13(18-12)8-3-4-11(16)10(15)5-8/h3-7H,1-2H3,(H,19,20)
InChIKeyRBDOUGLZNOQTEJ-UHFFFAOYSA-N
MW339.16 g/mol
LogP3.87
Rot. Bonds3

About 2-(3-bromo-4-fluorophenyl)-4-propan-2-ylpyrimidine-5-carboxylic acid

2-(3-bromo-4-fluorophenyl)-4-propan-2-ylpyrimidine-5-carboxylic acid (PubChem CID 82801577) has the molecular formula C14H12BrFN2O2 and a molecular weight of 339.16 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-4-propan-2-ylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-4-propan-2-ylpyrimidine-5-carboxylic acid
PubChem CID82801577
Molecular FormulaC14H12BrFN2O2
Molecular Weight339.16 g/mol
Exact Mass338.01
IUPAC Name2-(3-bromo-4-fluorophenyl)-4-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCC(C)c1nc(-c2ccc(F)c(Br)c2)ncc1C(=O)O
InChIInChI=1S/C14H12BrFN2O2/c1-7(2)12-9(14(19)20)6-17-13(18-12)8-3-4-11(16)10(15)5-8/h3-7H,1-2H3,(H,19,20)
InChIKeyRBDOUGLZNOQTEJ-UHFFFAOYSA-N
XLogP3.87
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.16
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-4-propan-2-ylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-4-propan-2-ylpyrimidine-5-carboxylic acid (CID 82801577) is 2-(3-bromo-4-fluorophenyl)-4-propan-2-ylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-4-propan-2-ylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-4-propan-2-ylpyrimidine-5-carboxylic acid is CC(C)c1nc(-c2ccc(F)c(Br)c2)ncc1C(=O)O.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-4-propan-2-ylpyrimidine-5-carboxylic acid?
The InChIKey is RBDOUGLZNOQTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2O2/c1-7(2)12-9(14(19)20)6-17-13(18-12)8-3-4-11(16)10(15)5-8/h3-7H,1-2H3,(H,19,20).
What are the key properties of 2-(3-bromo-4-fluorophenyl)-4-propan-2-ylpyrimidine-5-carboxylic acid?
2-(3-bromo-4-fluorophenyl)-4-propan-2-ylpyrimidine-5-carboxylic acid has a molecular weight of 339.16 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenyl)-4-propan-2-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 82801577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).