5-(chloromethyl)-2-(cyclohexylsulfanylmethyl)-4-(difluoromethyl)pyrimidine

C13H17ClF2N2S — CID 114205489

IUPAC5-(chloromethyl)-2-(cyclohexylsulfanylmethyl)-4-(difluoromethyl)pyrimidine
SMILESFC(F)c1nc(CSC2CCCCC2)ncc1CCl
InChIInChI=1S/C13H17ClF2N2S/c14-6-9-7-17-11(18-12(9)13(15)16)8-19-10-4-2-1-3-5-10/h7,10,13H,1-6,8H2
InChIKeyLZKWIFYKOVECSH-UHFFFAOYSA-N
MW306.81 g/mol
LogP4.72
Rot. Bonds5

About 5-(chloromethyl)-2-(cyclohexylsulfanylmethyl)-4-(difluoromethyl)pyrimidine

5-(chloromethyl)-2-(cyclohexylsulfanylmethyl)-4-(difluoromethyl)pyrimidine (PubChem CID 114205489) has the molecular formula C13H17ClF2N2S and a molecular weight of 306.81 g/mol. Its IUPAC name is 5-(chloromethyl)-2-(cyclohexylsulfanylmethyl)-4-(difluoromethyl)pyrimidine.

Molecular Properties

Compound Name5-(chloromethyl)-2-(cyclohexylsulfanylmethyl)-4-(difluoromethyl)pyrimidine
PubChem CID114205489
Molecular FormulaC13H17ClF2N2S
Molecular Weight306.81 g/mol
Exact Mass306.08
IUPAC Name5-(chloromethyl)-2-(cyclohexylsulfanylmethyl)-4-(difluoromethyl)pyrimidine
SMILESFC(F)c1nc(CSC2CCCCC2)ncc1CCl
InChIInChI=1S/C13H17ClF2N2S/c14-6-9-7-17-11(18-12(9)13(15)16)8-19-10-4-2-1-3-5-10/h7,10,13H,1-6,8H2
InChIKeyLZKWIFYKOVECSH-UHFFFAOYSA-N
XLogP4.72
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.81
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2-(cyclohexylsulfanylmethyl)-4-(difluoromethyl)pyrimidine?
The IUPAC name of 5-(chloromethyl)-2-(cyclohexylsulfanylmethyl)-4-(difluoromethyl)pyrimidine (CID 114205489) is 5-(chloromethyl)-2-(cyclohexylsulfanylmethyl)-4-(difluoromethyl)pyrimidine.
What is the SMILES notation for 5-(chloromethyl)-2-(cyclohexylsulfanylmethyl)-4-(difluoromethyl)pyrimidine?
The canonical SMILES for 5-(chloromethyl)-2-(cyclohexylsulfanylmethyl)-4-(difluoromethyl)pyrimidine is FC(F)c1nc(CSC2CCCCC2)ncc1CCl.
What is the InChIKey of 5-(chloromethyl)-2-(cyclohexylsulfanylmethyl)-4-(difluoromethyl)pyrimidine?
The InChIKey is LZKWIFYKOVECSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF2N2S/c14-6-9-7-17-11(18-12(9)13(15)16)8-19-10-4-2-1-3-5-10/h7,10,13H,1-6,8H2.
What are the key properties of 5-(chloromethyl)-2-(cyclohexylsulfanylmethyl)-4-(difluoromethyl)pyrimidine?
5-(chloromethyl)-2-(cyclohexylsulfanylmethyl)-4-(difluoromethyl)pyrimidine has a molecular weight of 306.81 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-(cyclohexylsulfanylmethyl)-4-(difluoromethyl)pyrimidine is sourced from PubChem (CID 114205489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).