2,6-dichloro-1H-pyrimidine-2-carboxylic acid

C5H4Cl2N2O2 — CID 66779135

IUPAC2,6-dichloro-1H-pyrimidine-2-carboxylic acid
SMILESO=C(O)C1(Cl)N=CC=C(Cl)N1
InChIInChI=1S/C5H4Cl2N2O2/c6-3-1-2-8-5(7,9-3)4(10)11/h1-2,9H,(H,10,11)
InChIKeyAWBSZNZXRIGQKL-UHFFFAOYSA-N
MW195.00 g/mol
LogP0.72
Rot. Bonds1

About 2,6-dichloro-1H-pyrimidine-2-carboxylic acid

2,6-dichloro-1H-pyrimidine-2-carboxylic acid (PubChem CID 66779135) has the molecular formula C5H4Cl2N2O2 and a molecular weight of 195.00 g/mol. Its IUPAC name is 2,6-dichloro-1H-pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name2,6-dichloro-1H-pyrimidine-2-carboxylic acid
PubChem CID66779135
Molecular FormulaC5H4Cl2N2O2
Molecular Weight195.00 g/mol
Exact Mass193.96
IUPAC Name2,6-dichloro-1H-pyrimidine-2-carboxylic acid
SMILESO=C(O)C1(Cl)N=CC=C(Cl)N1
InChIInChI=1S/C5H4Cl2N2O2/c6-3-1-2-8-5(7,9-3)4(10)11/h1-2,9H,(H,10,11)
InChIKeyAWBSZNZXRIGQKL-UHFFFAOYSA-N
XLogP0.72
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.00
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2,6-dichloro-1H-pyrimidine-2-carboxylic acid?
The IUPAC name of 2,6-dichloro-1H-pyrimidine-2-carboxylic acid (CID 66779135) is 2,6-dichloro-1H-pyrimidine-2-carboxylic acid.
What is the SMILES notation for 2,6-dichloro-1H-pyrimidine-2-carboxylic acid?
The canonical SMILES for 2,6-dichloro-1H-pyrimidine-2-carboxylic acid is O=C(O)C1(Cl)N=CC=C(Cl)N1.
What is the InChIKey of 2,6-dichloro-1H-pyrimidine-2-carboxylic acid?
The InChIKey is AWBSZNZXRIGQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4Cl2N2O2/c6-3-1-2-8-5(7,9-3)4(10)11/h1-2,9H,(H,10,11).
What are the key properties of 2,6-dichloro-1H-pyrimidine-2-carboxylic acid?
2,6-dichloro-1H-pyrimidine-2-carboxylic acid has a molecular weight of 195.00 g/mol, XLogP of 0.72, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-1H-pyrimidine-2-carboxylic acid is sourced from PubChem (CID 66779135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).