4,6-dichloro-5-fluoro-2-(propoxymethyl)pyrimidine

C8H9Cl2FN2O — CID 80550273

IUPAC4,6-dichloro-5-fluoro-2-(propoxymethyl)pyrimidine
SMILESCCCOCc1nc(Cl)c(F)c(Cl)n1
InChIInChI=1S/C8H9Cl2FN2O/c1-2-3-14-4-5-12-7(9)6(11)8(10)13-5/h2-4H2,1H3
InChIKeySWDOEUPQZYZZKO-UHFFFAOYSA-N
MW239.08 g/mol
LogP2.85
Rot. Bonds4

About 4,6-dichloro-5-fluoro-2-(propoxymethyl)pyrimidine

4,6-dichloro-5-fluoro-2-(propoxymethyl)pyrimidine (PubChem CID 80550273) has the molecular formula C8H9Cl2FN2O and a molecular weight of 239.08 g/mol. Its IUPAC name is 4,6-dichloro-5-fluoro-2-(propoxymethyl)pyrimidine.

Molecular Properties

Compound Name4,6-dichloro-5-fluoro-2-(propoxymethyl)pyrimidine
PubChem CID80550273
Molecular FormulaC8H9Cl2FN2O
Molecular Weight239.08 g/mol
Exact Mass238.01
IUPAC Name4,6-dichloro-5-fluoro-2-(propoxymethyl)pyrimidine
SMILESCCCOCc1nc(Cl)c(F)c(Cl)n1
InChIInChI=1S/C8H9Cl2FN2O/c1-2-3-14-4-5-12-7(9)6(11)8(10)13-5/h2-4H2,1H3
InChIKeySWDOEUPQZYZZKO-UHFFFAOYSA-N
XLogP2.85
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.08
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-5-fluoro-2-(propoxymethyl)pyrimidine?
The IUPAC name of 4,6-dichloro-5-fluoro-2-(propoxymethyl)pyrimidine (CID 80550273) is 4,6-dichloro-5-fluoro-2-(propoxymethyl)pyrimidine.
What is the SMILES notation for 4,6-dichloro-5-fluoro-2-(propoxymethyl)pyrimidine?
The canonical SMILES for 4,6-dichloro-5-fluoro-2-(propoxymethyl)pyrimidine is CCCOCc1nc(Cl)c(F)c(Cl)n1.
What is the InChIKey of 4,6-dichloro-5-fluoro-2-(propoxymethyl)pyrimidine?
The InChIKey is SWDOEUPQZYZZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl2FN2O/c1-2-3-14-4-5-12-7(9)6(11)8(10)13-5/h2-4H2,1H3.
What are the key properties of 4,6-dichloro-5-fluoro-2-(propoxymethyl)pyrimidine?
4,6-dichloro-5-fluoro-2-(propoxymethyl)pyrimidine has a molecular weight of 239.08 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-5-fluoro-2-(propoxymethyl)pyrimidine is sourced from PubChem (CID 80550273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).