2-(2-bicyclo[2.2.1]heptanyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione

C13H18N2OS — CID 106477599

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1cc(=S)nc(C2CC3CCC2C3)[nH]1
InChIInChI=1S/C13H18N2OS/c1-16-7-10-6-12(17)15-13(14-10)11-5-8-2-3-9(11)4-8/h6,8-9,11H,2-5,7H2,1H3,(H,14,15,17)
InChIKeyWKBIWDCPKWCECG-UHFFFAOYSA-N
MW250.37 g/mol
LogP3.19
Rot. Bonds3

About 2-(2-bicyclo[2.2.1]heptanyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione

2-(2-bicyclo[2.2.1]heptanyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106477599) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106477599
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1cc(=S)nc(C2CC3CCC2C3)[nH]1
InChIInChI=1S/C13H18N2OS/c1-16-7-10-6-12(17)15-13(14-10)11-5-8-2-3-9(11)4-8/h6,8-9,11H,2-5,7H2,1H3,(H,14,15,17)
InChIKeyWKBIWDCPKWCECG-UHFFFAOYSA-N
XLogP3.19
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopentyl-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106477585
2-(4,4-dimethylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106477592
6-(methoxymethyl)-2-(4-propan-2-ylcyclohexyl)-1H-pyrimidine-4-thione
CID 106477666
2-cyclohexyl-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106477685
6-(methoxymethyl)-2-(3-methylcyclohexyl)-1H-pyrimidine-4-thione
CID 106477687
6-(methoxymethyl)-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione
CID 106477693
2-(4-tert-butylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106477733
6-(methoxymethyl)-2-(4-propylcyclohexyl)-1H-pyrimidine-4-thione
CID 106477770
2-(3-ethylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106477807
6-(methoxymethyl)-2-(4-methylcyclohexyl)-1H-pyrimidine-4-thione
CID 113839249
2-(4-ethylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 113839251
2-cycloheptyl-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 113839260

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (CID 106477599) is 2-(2-bicyclo[2.2.1]heptanyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is COCc1cc(=S)nc(C2CC3CCC2C3)[nH]1.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is WKBIWDCPKWCECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-16-7-10-6-12(17)15-13(14-10)11-5-8-2-3-9(11)4-8/h6,8-9,11H,2-5,7H2,1H3,(H,14,15,17).
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
2-(2-bicyclo[2.2.1]heptanyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 250.37 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).