5-(bromomethyl)-2-(cyclopentylsulfanylmethyl)-4-(trifluoromethyl)pyrimidine

C12H14BrF3N2S — CID 114205626

IUPAC5-(bromomethyl)-2-(cyclopentylsulfanylmethyl)-4-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1nc(CSC2CCCC2)ncc1CBr
InChIInChI=1S/C12H14BrF3N2S/c13-5-8-6-17-10(18-11(8)12(14,15)16)7-19-9-3-1-2-4-9/h6,9H,1-5,7H2
InChIKeyBSUZFWYOIDYYLQ-UHFFFAOYSA-N
MW355.22 g/mol
LogP4.57
Rot. Bonds4

About 5-(bromomethyl)-2-(cyclopentylsulfanylmethyl)-4-(trifluoromethyl)pyrimidine

5-(bromomethyl)-2-(cyclopentylsulfanylmethyl)-4-(trifluoromethyl)pyrimidine (PubChem CID 114205626) has the molecular formula C12H14BrF3N2S and a molecular weight of 355.22 g/mol. Its IUPAC name is 5-(bromomethyl)-2-(cyclopentylsulfanylmethyl)-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name5-(bromomethyl)-2-(cyclopentylsulfanylmethyl)-4-(trifluoromethyl)pyrimidine
PubChem CID114205626
Molecular FormulaC12H14BrF3N2S
Molecular Weight355.22 g/mol
Exact Mass354.00
IUPAC Name5-(bromomethyl)-2-(cyclopentylsulfanylmethyl)-4-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1nc(CSC2CCCC2)ncc1CBr
InChIInChI=1S/C12H14BrF3N2S/c13-5-8-6-17-10(18-11(8)12(14,15)16)7-19-9-3-1-2-4-9/h6,9H,1-5,7H2
InChIKeyBSUZFWYOIDYYLQ-UHFFFAOYSA-N
XLogP4.57
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.22
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,7-Dihydro-2-methylthieno(3,4-d)pyrimidine
CID 61951
Pyrimidine, 5-[1-(methylthio)ethyl]-2-(trifluoromethyl)-
CID 59225760
Trimethyl-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-lambda4-sulfane
CID 91169922
2-(1,1-Difluoroethyl)-5-(1-methylsulfanylethyl)pyrimidine
CID 126698776
2-Ethyl-5-methyl-4-(trifluoromethyl)pyrimidine
CID 168210068
4,5-Dimethyl-2-(trifluoromethyl)pyrimidine;ethane
CID 168939240
5-(Chloromethyl)-2-(3-methyl-1,4-dithian-2-yl)-4-(trifluoromethyl)pyrimidine
CID 114205269
2-(Tert-butylsulfanylmethyl)-5-(chloromethyl)-4-(trifluoromethyl)pyrimidine
CID 114205272
2-(Butan-2-ylsulfanylmethyl)-5-(chloromethyl)-4-(trifluoromethyl)pyrimidine
CID 114205281
5-(Chloromethyl)-2-(cyclohexylsulfanylmethyl)-4-(difluoromethyl)pyrimidine
CID 114205489
5-(Chloromethyl)-2-(cyclopentylsulfanylmethyl)-4-(difluoromethyl)pyrimidine
CID 114205507
5-(Chloromethyl)-4-(difluoromethyl)-2-(3-ethyl-1,4-dithian-2-yl)pyrimidine
CID 114205508

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-2-(cyclopentylsulfanylmethyl)-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 5-(bromomethyl)-2-(cyclopentylsulfanylmethyl)-4-(trifluoromethyl)pyrimidine (CID 114205626) is 5-(bromomethyl)-2-(cyclopentylsulfanylmethyl)-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 5-(bromomethyl)-2-(cyclopentylsulfanylmethyl)-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 5-(bromomethyl)-2-(cyclopentylsulfanylmethyl)-4-(trifluoromethyl)pyrimidine is FC(F)(F)c1nc(CSC2CCCC2)ncc1CBr.
What is the InChIKey of 5-(bromomethyl)-2-(cyclopentylsulfanylmethyl)-4-(trifluoromethyl)pyrimidine?
The InChIKey is BSUZFWYOIDYYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3N2S/c13-5-8-6-17-10(18-11(8)12(14,15)16)7-19-9-3-1-2-4-9/h6,9H,1-5,7H2.
What are the key properties of 5-(bromomethyl)-2-(cyclopentylsulfanylmethyl)-4-(trifluoromethyl)pyrimidine?
5-(bromomethyl)-2-(cyclopentylsulfanylmethyl)-4-(trifluoromethyl)pyrimidine has a molecular weight of 355.22 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2-(cyclopentylsulfanylmethyl)-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 114205626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).