5-bromo-2-(3-hydroxy-3H-inden-1-yl)pyrimidine-4-carboxylic acid

C14H9BrN2O3 — CID 67985585

IUPAC5-bromo-2-(3-hydroxy-3H-inden-1-yl)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(C2=CC(O)c3ccccc32)ncc1Br
InChIInChI=1S/C14H9BrN2O3/c15-10-6-16-13(17-12(10)14(19)20)9-5-11(18)8-4-2-1-3-7(8)9/h1-6,11,18H,(H,19,20)
InChIKeyNFSGREKLTKXIKB-UHFFFAOYSA-N
MW333.14 g/mol
LogP2.42
Rot. Bonds2

About 5-bromo-2-(3-hydroxy-3H-inden-1-yl)pyrimidine-4-carboxylic acid

5-bromo-2-(3-hydroxy-3H-inden-1-yl)pyrimidine-4-carboxylic acid (PubChem CID 67985585) has the molecular formula C14H9BrN2O3 and a molecular weight of 333.14 g/mol. Its IUPAC name is 5-bromo-2-(3-hydroxy-3H-inden-1-yl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-(3-hydroxy-3H-inden-1-yl)pyrimidine-4-carboxylic acid
PubChem CID67985585
Molecular FormulaC14H9BrN2O3
Molecular Weight333.14 g/mol
Exact Mass331.98
IUPAC Name5-bromo-2-(3-hydroxy-3H-inden-1-yl)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(C2=CC(O)c3ccccc32)ncc1Br
InChIInChI=1S/C14H9BrN2O3/c15-10-6-16-13(17-12(10)14(19)20)9-5-11(18)8-4-2-1-3-7(8)9/h1-6,11,18H,(H,19,20)
InChIKeyNFSGREKLTKXIKB-UHFFFAOYSA-N
XLogP2.42
TPSA83.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.14
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-hydroxy-3H-inden-1-yl)pyrimidine-4-carboxylic acid?
The IUPAC name of 5-bromo-2-(3-hydroxy-3H-inden-1-yl)pyrimidine-4-carboxylic acid (CID 67985585) is 5-bromo-2-(3-hydroxy-3H-inden-1-yl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-bromo-2-(3-hydroxy-3H-inden-1-yl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-bromo-2-(3-hydroxy-3H-inden-1-yl)pyrimidine-4-carboxylic acid is O=C(O)c1nc(C2=CC(O)c3ccccc32)ncc1Br.
What is the InChIKey of 5-bromo-2-(3-hydroxy-3H-inden-1-yl)pyrimidine-4-carboxylic acid?
The InChIKey is NFSGREKLTKXIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN2O3/c15-10-6-16-13(17-12(10)14(19)20)9-5-11(18)8-4-2-1-3-7(8)9/h1-6,11,18H,(H,19,20).
What are the key properties of 5-bromo-2-(3-hydroxy-3H-inden-1-yl)pyrimidine-4-carboxylic acid?
5-bromo-2-(3-hydroxy-3H-inden-1-yl)pyrimidine-4-carboxylic acid has a molecular weight of 333.14 g/mol, XLogP of 2.42, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-hydroxy-3H-inden-1-yl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 67985585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).