2,4,6-trichloropyrimidine-5-carbonyl chloride

C5Cl4N2O — CID 13264361

IUPAC2,4,6-trichloropyrimidine-5-carbonyl chloride
SMILESO=C(Cl)c1c(Cl)nc(Cl)nc1Cl
InChIInChI=1S/C5Cl4N2O/c6-2-1(4(8)12)3(7)11-5(9)10-2
InChIKeyXJNDXSGINZSFDF-UHFFFAOYSA-N
MW245.88 g/mol
LogP2.82
Rot. Bonds1

About 2,4,6-trichloropyrimidine-5-carbonyl chloride

2,4,6-trichloropyrimidine-5-carbonyl chloride (PubChem CID 13264361) has the molecular formula C5Cl4N2O and a molecular weight of 245.88 g/mol. Its IUPAC name is 2,4,6-trichloropyrimidine-5-carbonyl chloride.

Molecular Properties

Compound Name2,4,6-trichloropyrimidine-5-carbonyl chloride
PubChem CID13264361
Molecular FormulaC5Cl4N2O
Molecular Weight245.88 g/mol
Exact Mass243.88
IUPAC Name2,4,6-trichloropyrimidine-5-carbonyl chloride
SMILESO=C(Cl)c1c(Cl)nc(Cl)nc1Cl
InChIInChI=1S/C5Cl4N2O/c6-2-1(4(8)12)3(7)11-5(9)10-2
InChIKeyXJNDXSGINZSFDF-UHFFFAOYSA-N
XLogP2.82
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.88
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-trichloropyrimidine-5-carbonyl chloride?
The IUPAC name of 2,4,6-trichloropyrimidine-5-carbonyl chloride (CID 13264361) is 2,4,6-trichloropyrimidine-5-carbonyl chloride.
What is the SMILES notation for 2,4,6-trichloropyrimidine-5-carbonyl chloride?
The canonical SMILES for 2,4,6-trichloropyrimidine-5-carbonyl chloride is O=C(Cl)c1c(Cl)nc(Cl)nc1Cl.
What is the InChIKey of 2,4,6-trichloropyrimidine-5-carbonyl chloride?
The InChIKey is XJNDXSGINZSFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5Cl4N2O/c6-2-1(4(8)12)3(7)11-5(9)10-2.
What are the key properties of 2,4,6-trichloropyrimidine-5-carbonyl chloride?
2,4,6-trichloropyrimidine-5-carbonyl chloride has a molecular weight of 245.88 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trichloropyrimidine-5-carbonyl chloride is sourced from PubChem (CID 13264361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).