4-amino-2-(2-bromo-5-fluorophenyl)-6-methylpyrimidine-5-carboxylic acid

C12H9BrFN3O2 — CID 107924801

IUPAC4-amino-2-(2-bromo-5-fluorophenyl)-6-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(-c2cc(F)ccc2Br)nc(N)c1C(=O)O
InChIInChI=1S/C12H9BrFN3O2/c1-5-9(12(18)19)10(15)17-11(16-5)7-4-6(14)2-3-8(7)13/h2-4H,1H3,(H,18,19)(H2,15,16,17)
InChIKeyXXTGVWWVZWJYEK-UHFFFAOYSA-N
MW326.13 g/mol
LogP2.63
Rot. Bonds2

About 4-amino-2-(2-bromo-5-fluorophenyl)-6-methylpyrimidine-5-carboxylic acid

4-amino-2-(2-bromo-5-fluorophenyl)-6-methylpyrimidine-5-carboxylic acid (PubChem CID 107924801) has the molecular formula C12H9BrFN3O2 and a molecular weight of 326.13 g/mol. Its IUPAC name is 4-amino-2-(2-bromo-5-fluorophenyl)-6-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-amino-2-(2-bromo-5-fluorophenyl)-6-methylpyrimidine-5-carboxylic acid
PubChem CID107924801
Molecular FormulaC12H9BrFN3O2
Molecular Weight326.13 g/mol
Exact Mass324.99
IUPAC Name4-amino-2-(2-bromo-5-fluorophenyl)-6-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(-c2cc(F)ccc2Br)nc(N)c1C(=O)O
InChIInChI=1S/C12H9BrFN3O2/c1-5-9(12(18)19)10(15)17-11(16-5)7-4-6(14)2-3-8(7)13/h2-4H,1H3,(H,18,19)(H2,15,16,17)
InChIKeyXXTGVWWVZWJYEK-UHFFFAOYSA-N
XLogP2.63
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.13
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2-bromo-5-fluorophenyl)-6-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-amino-2-(2-bromo-5-fluorophenyl)-6-methylpyrimidine-5-carboxylic acid (CID 107924801) is 4-amino-2-(2-bromo-5-fluorophenyl)-6-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-amino-2-(2-bromo-5-fluorophenyl)-6-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-amino-2-(2-bromo-5-fluorophenyl)-6-methylpyrimidine-5-carboxylic acid is Cc1nc(-c2cc(F)ccc2Br)nc(N)c1C(=O)O.
What is the InChIKey of 4-amino-2-(2-bromo-5-fluorophenyl)-6-methylpyrimidine-5-carboxylic acid?
The InChIKey is XXTGVWWVZWJYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFN3O2/c1-5-9(12(18)19)10(15)17-11(16-5)7-4-6(14)2-3-8(7)13/h2-4H,1H3,(H,18,19)(H2,15,16,17).
What are the key properties of 4-amino-2-(2-bromo-5-fluorophenyl)-6-methylpyrimidine-5-carboxylic acid?
4-amino-2-(2-bromo-5-fluorophenyl)-6-methylpyrimidine-5-carboxylic acid has a molecular weight of 326.13 g/mol, XLogP of 2.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2-bromo-5-fluorophenyl)-6-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 107924801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).