4-chloro-5-iodo-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine

C6H3ClF3IN2O2S — CID 90368988

IUPAC4-chloro-5-iodo-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine
SMILESCS(=O)(=O)c1nc(Cl)c(I)c(C(F)(F)F)n1
InChIInChI=1S/C6H3ClF3IN2O2S/c1-16(14,15)5-12-3(6(8,9)10)2(11)4(7)13-5/h1H3
InChIKeyLUQRKWNYKDPWRY-UHFFFAOYSA-N
MW386.52 g/mol
LogP2.16
Rot. Bonds1

About 4-chloro-5-iodo-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine

4-chloro-5-iodo-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine (PubChem CID 90368988) has the molecular formula C6H3ClF3IN2O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is 4-chloro-5-iodo-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-chloro-5-iodo-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine
PubChem CID90368988
Molecular FormulaC6H3ClF3IN2O2S
Molecular Weight386.52 g/mol
Exact Mass385.86
IUPAC Name4-chloro-5-iodo-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine
SMILESCS(=O)(=O)c1nc(Cl)c(I)c(C(F)(F)F)n1
InChIInChI=1S/C6H3ClF3IN2O2S/c1-16(14,15)5-12-3(6(8,9)10)2(11)4(7)13-5/h1H3
InChIKeyLUQRKWNYKDPWRY-UHFFFAOYSA-N
XLogP2.16
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-chloro-5-iodo-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine (CID 90368988) is 4-chloro-5-iodo-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-chloro-5-iodo-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-chloro-5-iodo-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine is CS(=O)(=O)c1nc(Cl)c(I)c(C(F)(F)F)n1.
What is the InChIKey of 4-chloro-5-iodo-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine?
The InChIKey is LUQRKWNYKDPWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClF3IN2O2S/c1-16(14,15)5-12-3(6(8,9)10)2(11)4(7)13-5/h1H3.
What are the key properties of 4-chloro-5-iodo-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine?
4-chloro-5-iodo-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine has a molecular weight of 386.52 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-iodo-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 90368988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).