(2S)-2-bromo-2H-pyrimidine-1-carboxylic acid

C5H5BrN2O2 — CID 67486900

IUPAC(2S)-2-bromo-2H-pyrimidine-1-carboxylic acid
SMILESO=C(O)N1C=CC=N[C@@H]1Br
InChIInChI=1S/C5H5BrN2O2/c6-4-7-2-1-3-8(4)5(9)10/h1-4H,(H,9,10)/t4-/m0/s1
InChIKeyNQSKYRBBLJBAPH-BYPYZUCNSA-N
MW205.01 g/mol
LogP1.24
Rot. Bonds

About (2S)-2-bromo-2H-pyrimidine-1-carboxylic acid

(2S)-2-bromo-2H-pyrimidine-1-carboxylic acid (PubChem CID 67486900) has the molecular formula C5H5BrN2O2 and a molecular weight of 205.01 g/mol. Its IUPAC name is (2S)-2-bromo-2H-pyrimidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-bromo-2H-pyrimidine-1-carboxylic acid
PubChem CID67486900
Molecular FormulaC5H5BrN2O2
Molecular Weight205.01 g/mol
Exact Mass203.95
IUPAC Name(2S)-2-bromo-2H-pyrimidine-1-carboxylic acid
SMILESO=C(O)N1C=CC=N[C@@H]1Br
InChIInChI=1S/C5H5BrN2O2/c6-4-7-2-1-3-8(4)5(9)10/h1-4H,(H,9,10)/t4-/m0/s1
InChIKeyNQSKYRBBLJBAPH-BYPYZUCNSA-N
XLogP1.24
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.01
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-bromo-2H-pyrimidine-1-carboxylic acid?
The IUPAC name of (2S)-2-bromo-2H-pyrimidine-1-carboxylic acid (CID 67486900) is (2S)-2-bromo-2H-pyrimidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-bromo-2H-pyrimidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-bromo-2H-pyrimidine-1-carboxylic acid is O=C(O)N1C=CC=N[C@@H]1Br.
What is the InChIKey of (2S)-2-bromo-2H-pyrimidine-1-carboxylic acid?
The InChIKey is NQSKYRBBLJBAPH-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H5BrN2O2/c6-4-7-2-1-3-8(4)5(9)10/h1-4H,(H,9,10)/t4-/m0/s1.
What are the key properties of (2S)-2-bromo-2H-pyrimidine-1-carboxylic acid?
(2S)-2-bromo-2H-pyrimidine-1-carboxylic acid has a molecular weight of 205.01 g/mol, XLogP of 1.24, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-bromo-2H-pyrimidine-1-carboxylic acid is sourced from PubChem (CID 67486900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).