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

C12H15ClF2N2S — CID 114205507

IUPAC5-(chloromethyl)-2-(cyclopentylsulfanylmethyl)-4-(difluoromethyl)pyrimidine
SMILESFC(F)c1nc(CSC2CCCC2)ncc1CCl
InChIInChI=1S/C12H15ClF2N2S/c13-5-8-6-16-10(17-11(8)12(14)15)7-18-9-3-1-2-4-9/h6,9,12H,1-5,7H2
InChIKeyLGYBGASCMXWIKF-UHFFFAOYSA-N
MW292.78 g/mol
LogP4.33
Rot. Bonds5

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

5-(chloromethyl)-2-(cyclopentylsulfanylmethyl)-4-(difluoromethyl)pyrimidine (PubChem CID 114205507) has the molecular formula C12H15ClF2N2S and a molecular weight of 292.78 g/mol. Its IUPAC name is 5-(chloromethyl)-2-(cyclopentylsulfanylmethyl)-4-(difluoromethyl)pyrimidine.

Molecular Properties

Compound Name5-(chloromethyl)-2-(cyclopentylsulfanylmethyl)-4-(difluoromethyl)pyrimidine
PubChem CID114205507
Molecular FormulaC12H15ClF2N2S
Molecular Weight292.78 g/mol
Exact Mass292.06
IUPAC Name5-(chloromethyl)-2-(cyclopentylsulfanylmethyl)-4-(difluoromethyl)pyrimidine
SMILESFC(F)c1nc(CSC2CCCC2)ncc1CCl
InChIInChI=1S/C12H15ClF2N2S/c13-5-8-6-16-10(17-11(8)12(14)15)7-18-9-3-1-2-4-9/h6,9,12H,1-5,7H2
InChIKeyLGYBGASCMXWIKF-UHFFFAOYSA-N
XLogP4.33
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.78
LogP ≤ 54.33
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-(cyclopentylsulfanylmethyl)-4-(difluoromethyl)pyrimidine?
The IUPAC name of 5-(chloromethyl)-2-(cyclopentylsulfanylmethyl)-4-(difluoromethyl)pyrimidine (CID 114205507) is 5-(chloromethyl)-2-(cyclopentylsulfanylmethyl)-4-(difluoromethyl)pyrimidine.
What is the SMILES notation for 5-(chloromethyl)-2-(cyclopentylsulfanylmethyl)-4-(difluoromethyl)pyrimidine?
The canonical SMILES for 5-(chloromethyl)-2-(cyclopentylsulfanylmethyl)-4-(difluoromethyl)pyrimidine is FC(F)c1nc(CSC2CCCC2)ncc1CCl.
What is the InChIKey of 5-(chloromethyl)-2-(cyclopentylsulfanylmethyl)-4-(difluoromethyl)pyrimidine?
The InChIKey is LGYBGASCMXWIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF2N2S/c13-5-8-6-16-10(17-11(8)12(14)15)7-18-9-3-1-2-4-9/h6,9,12H,1-5,7H2.
What are the key properties of 5-(chloromethyl)-2-(cyclopentylsulfanylmethyl)-4-(difluoromethyl)pyrimidine?
5-(chloromethyl)-2-(cyclopentylsulfanylmethyl)-4-(difluoromethyl)pyrimidine has a molecular weight of 292.78 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-(cyclopentylsulfanylmethyl)-4-(difluoromethyl)pyrimidine is sourced from PubChem (CID 114205507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).