5-iodo-2-methylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

C6H4F3IN2OS — CID 135804110

IUPAC5-iodo-2-methylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCSc1nc(C(F)(F)F)c(I)c(=O)[nH]1
InChIInChI=1S/C6H4F3IN2OS/c1-14-5-11-3(6(7,8)9)2(10)4(13)12-5/h1H3,(H,11,12,13)
InChIKeyDXLZCZZQUKEJNF-UHFFFAOYSA-N
MW336.08 g/mol
LogP2.12
Rot. Bonds1

About 5-iodo-2-methylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

5-iodo-2-methylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 135804110) has the molecular formula C6H4F3IN2OS and a molecular weight of 336.08 g/mol. Its IUPAC name is 5-iodo-2-methylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-2-methylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID135804110
Molecular FormulaC6H4F3IN2OS
Molecular Weight336.08 g/mol
Exact Mass335.90
IUPAC Name5-iodo-2-methylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCSc1nc(C(F)(F)F)c(I)c(=O)[nH]1
InChIInChI=1S/C6H4F3IN2OS/c1-14-5-11-3(6(7,8)9)2(10)4(13)12-5/h1H3,(H,11,12,13)
InChIKeyDXLZCZZQUKEJNF-UHFFFAOYSA-N
XLogP2.12
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.08
LogP ≤ 52.12
H-Bond Donors ≤ 51
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 5-iodo-2-methylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-2-methylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 135804110) is 5-iodo-2-methylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-2-methylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-2-methylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is CSc1nc(C(F)(F)F)c(I)c(=O)[nH]1.
What is the InChIKey of 5-iodo-2-methylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is DXLZCZZQUKEJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3IN2OS/c1-14-5-11-3(6(7,8)9)2(10)4(13)12-5/h1H3,(H,11,12,13).
What are the key properties of 5-iodo-2-methylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
5-iodo-2-methylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 336.08 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-methylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135804110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).