4-chloro-6-ethyl-5-iodo-2-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine

C13H9ClF3IN2S — CID 66313626

IUPAC4-chloro-6-ethyl-5-iodo-2-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine
SMILESCCc1nc(-c2ccc(SC(F)(F)F)cc2)nc(Cl)c1I
InChIInChI=1S/C13H9ClF3IN2S/c1-2-9-10(18)11(14)20-12(19-9)7-3-5-8(6-4-7)21-13(15,16)17/h3-6H,2H2,1H3
InChIKeyKMEXHAHZQZQHLU-UHFFFAOYSA-N
MW444.65 g/mol
LogP5.58
Rot. Bonds3

About 4-chloro-6-ethyl-5-iodo-2-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine

4-chloro-6-ethyl-5-iodo-2-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine (PubChem CID 66313626) has the molecular formula C13H9ClF3IN2S and a molecular weight of 444.65 g/mol. Its IUPAC name is 4-chloro-6-ethyl-5-iodo-2-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine.

Molecular Properties

Compound Name4-chloro-6-ethyl-5-iodo-2-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine
PubChem CID66313626
Molecular FormulaC13H9ClF3IN2S
Molecular Weight444.65 g/mol
Exact Mass443.92
IUPAC Name4-chloro-6-ethyl-5-iodo-2-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine
SMILESCCc1nc(-c2ccc(SC(F)(F)F)cc2)nc(Cl)c1I
InChIInChI=1S/C13H9ClF3IN2S/c1-2-9-10(18)11(14)20-12(19-9)7-3-5-8(6-4-7)21-13(15,16)17/h3-6H,2H2,1H3
InChIKeyKMEXHAHZQZQHLU-UHFFFAOYSA-N
XLogP5.58
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.65
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-ethyl-5-iodo-2-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine?
The IUPAC name of 4-chloro-6-ethyl-5-iodo-2-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine (CID 66313626) is 4-chloro-6-ethyl-5-iodo-2-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine.
What is the SMILES notation for 4-chloro-6-ethyl-5-iodo-2-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine?
The canonical SMILES for 4-chloro-6-ethyl-5-iodo-2-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine is CCc1nc(-c2ccc(SC(F)(F)F)cc2)nc(Cl)c1I.
What is the InChIKey of 4-chloro-6-ethyl-5-iodo-2-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine?
The InChIKey is KMEXHAHZQZQHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3IN2S/c1-2-9-10(18)11(14)20-12(19-9)7-3-5-8(6-4-7)21-13(15,16)17/h3-6H,2H2,1H3.
What are the key properties of 4-chloro-6-ethyl-5-iodo-2-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine?
4-chloro-6-ethyl-5-iodo-2-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine has a molecular weight of 444.65 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-ethyl-5-iodo-2-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine is sourced from PubChem (CID 66313626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).