2-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]pyrimidine

C13H19BrN2S — CID 65010019

IUPAC2-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]pyrimidine
SMILESBrCC1(CSc2ncccn2)CCCCCC1
InChIInChI=1S/C13H19BrN2S/c14-10-13(6-3-1-2-4-7-13)11-17-12-15-8-5-9-16-12/h5,8-9H,1-4,6-7,10-11H2
InChIKeyZZBYCWGKXWYSAB-UHFFFAOYSA-N
MW315.28 g/mol
LogP4.30
Rot. Bonds4

About 2-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]pyrimidine

2-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]pyrimidine (PubChem CID 65010019) has the molecular formula C13H19BrN2S and a molecular weight of 315.28 g/mol. Its IUPAC name is 2-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]pyrimidine.

Molecular Properties

Compound Name2-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]pyrimidine
PubChem CID65010019
Molecular FormulaC13H19BrN2S
Molecular Weight315.28 g/mol
Exact Mass314.05
IUPAC Name2-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]pyrimidine
SMILESBrCC1(CSc2ncccn2)CCCCCC1
InChIInChI=1S/C13H19BrN2S/c14-10-13(6-3-1-2-4-7-13)11-17-12-15-8-5-9-16-12/h5,8-9H,1-4,6-7,10-11H2
InChIKeyZZBYCWGKXWYSAB-UHFFFAOYSA-N
XLogP4.30
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 54.30
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

2-[[1-(bromomethyl)cyclopentyl]methylsulfanyl]pyrimidine
CID 65001300
2-[[1-(bromomethyl)cyclopentyl]methylsulfanyl]pyridine
CID 65001146
4-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]pyrimidine
CID 65010655
1-(pyrimidin-2-ylsulfanylmethyl)cyclopentan-1-ol
CID 65212418
1-bromo-3-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]benzene
CID 65002362
2-[[1-(bromomethyl)cyclopentyl]methylsulfanyl]thiophene
CID 65001558
2-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]-1H-benzimidazole
CID 65010604
1-(bromomethyl)-1-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cycloheptane
CID 65010069
1-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-4-chlorobenzene
CID 65007483
1-(bromomethyl)-1-(ethylsulfanylmethyl)cyclohexane
CID 65002459
1,1-bis(bromomethyl)cyclopentane
CID 12651156
2-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-4-methyl-1,3-oxazole
CID 106920981

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]pyrimidine?
The IUPAC name of 2-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]pyrimidine (CID 65010019) is 2-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]pyrimidine.
What is the SMILES notation for 2-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]pyrimidine?
The canonical SMILES for 2-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]pyrimidine is BrCC1(CSc2ncccn2)CCCCCC1.
What is the InChIKey of 2-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]pyrimidine?
The InChIKey is ZZBYCWGKXWYSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2S/c14-10-13(6-3-1-2-4-7-13)11-17-12-15-8-5-9-16-12/h5,8-9H,1-4,6-7,10-11H2.
What are the key properties of 2-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]pyrimidine?
2-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]pyrimidine has a molecular weight of 315.28 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]pyrimidine is sourced from PubChem (CID 65010019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).