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

C12H7ClF3IN2S — CID 66313210

IUPAC4-chloro-5-iodo-6-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine
SMILESCc1nc(-c2ccc(SC(F)(F)F)cc2)nc(Cl)c1I
InChIInChI=1S/C12H7ClF3IN2S/c1-6-9(17)10(13)19-11(18-6)7-2-4-8(5-3-7)20-12(14,15)16/h2-5H,1H3
InChIKeyNUPZTHRKWUVEEL-UHFFFAOYSA-N
MW430.62 g/mol
LogP5.32
Rot. Bonds2

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

4-chloro-5-iodo-6-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine (PubChem CID 66313210) has the molecular formula C12H7ClF3IN2S and a molecular weight of 430.62 g/mol. Its IUPAC name is 4-chloro-5-iodo-6-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine.

Molecular Properties

Compound Name4-chloro-5-iodo-6-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine
PubChem CID66313210
Molecular FormulaC12H7ClF3IN2S
Molecular Weight430.62 g/mol
Exact Mass429.90
IUPAC Name4-chloro-5-iodo-6-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine
SMILESCc1nc(-c2ccc(SC(F)(F)F)cc2)nc(Cl)c1I
InChIInChI=1S/C12H7ClF3IN2S/c1-6-9(17)10(13)19-11(18-6)7-2-4-8(5-3-7)20-12(14,15)16/h2-5H,1H3
InChIKeyNUPZTHRKWUVEEL-UHFFFAOYSA-N
XLogP5.32
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.62
LogP ≤ 55.32
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-5-iodo-6-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine?
The IUPAC name of 4-chloro-5-iodo-6-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine (CID 66313210) is 4-chloro-5-iodo-6-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine.
What is the SMILES notation for 4-chloro-5-iodo-6-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine?
The canonical SMILES for 4-chloro-5-iodo-6-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine is Cc1nc(-c2ccc(SC(F)(F)F)cc2)nc(Cl)c1I.
What is the InChIKey of 4-chloro-5-iodo-6-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine?
The InChIKey is NUPZTHRKWUVEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3IN2S/c1-6-9(17)10(13)19-11(18-6)7-2-4-8(5-3-7)20-12(14,15)16/h2-5H,1H3.
What are the key properties of 4-chloro-5-iodo-6-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine?
4-chloro-5-iodo-6-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine has a molecular weight of 430.62 g/mol, XLogP of 5.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-iodo-6-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine is sourced from PubChem (CID 66313210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).