4,6-dichloropyrimidine-5-carbonyl chloride;hydrochloride

C5H2Cl4N2O — CID 90421751

IUPAC4,6-dichloropyrimidine-5-carbonyl chloride;hydrochloride
SMILESCl.O=C(Cl)c1c(Cl)ncnc1Cl
InChIInChI=1S/C5HCl3N2O.ClH/c6-3-2(5(8)11)4(7)10-1-9-3;/h1H;1H
InChIKeyYSUQWMZCJCEJEN-UHFFFAOYSA-N
MW247.90 g/mol
LogP2.58
Rot. Bonds1

About 4,6-dichloropyrimidine-5-carbonyl chloride;hydrochloride

4,6-dichloropyrimidine-5-carbonyl chloride;hydrochloride (PubChem CID 90421751) has the molecular formula C5H2Cl4N2O and a molecular weight of 247.90 g/mol. Its IUPAC name is 4,6-dichloropyrimidine-5-carbonyl chloride;hydrochloride.

Molecular Properties

Compound Name4,6-dichloropyrimidine-5-carbonyl chloride;hydrochloride
PubChem CID90421751
Molecular FormulaC5H2Cl4N2O
Molecular Weight247.90 g/mol
Exact Mass245.89
IUPAC Name4,6-dichloropyrimidine-5-carbonyl chloride;hydrochloride
SMILESCl.O=C(Cl)c1c(Cl)ncnc1Cl
InChIInChI=1S/C5HCl3N2O.ClH/c6-3-2(5(8)11)4(7)10-1-9-3;/h1H;1H
InChIKeyYSUQWMZCJCEJEN-UHFFFAOYSA-N
XLogP2.58
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.90
LogP ≤ 52.58
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 4,6-dichloropyrimidine-5-carbonyl chloride;hydrochloride?
The IUPAC name of 4,6-dichloropyrimidine-5-carbonyl chloride;hydrochloride (CID 90421751) is 4,6-dichloropyrimidine-5-carbonyl chloride;hydrochloride.
What is the SMILES notation for 4,6-dichloropyrimidine-5-carbonyl chloride;hydrochloride?
The canonical SMILES for 4,6-dichloropyrimidine-5-carbonyl chloride;hydrochloride is Cl.O=C(Cl)c1c(Cl)ncnc1Cl.
What is the InChIKey of 4,6-dichloropyrimidine-5-carbonyl chloride;hydrochloride?
The InChIKey is YSUQWMZCJCEJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5HCl3N2O.ClH/c6-3-2(5(8)11)4(7)10-1-9-3;/h1H;1H.
What are the key properties of 4,6-dichloropyrimidine-5-carbonyl chloride;hydrochloride?
4,6-dichloropyrimidine-5-carbonyl chloride;hydrochloride has a molecular weight of 247.90 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloropyrimidine-5-carbonyl chloride;hydrochloride is sourced from PubChem (CID 90421751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).