6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-5-propan-2-yl-1H-pyrimidine-4-thione

C14H20N2OS — CID 106477843

IUPAC6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-5-propan-2-yl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C2CC3CCC2O3)nc(=S)c1C(C)C
InChIInChI=1S/C14H20N2OS/c1-7(2)12-8(3)15-13(16-14(12)18)10-6-9-4-5-11(10)17-9/h7,9-11H,4-6H2,1-3H3,(H,15,16,18)
InChIKeyHYFLIBVVJOFBBL-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.61
Rot. Bonds2

About 6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-5-propan-2-yl-1H-pyrimidine-4-thione

6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-5-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106477843) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-5-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-5-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106477843
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-5-propan-2-yl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C2CC3CCC2O3)nc(=S)c1C(C)C
InChIInChI=1S/C14H20N2OS/c1-7(2)12-8(3)15-13(16-14(12)18)10-6-9-4-5-11(10)17-9/h7,9-11H,4-6H2,1-3H3,(H,15,16,18)
InChIKeyHYFLIBVVJOFBBL-UHFFFAOYSA-N
XLogP3.61
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.61
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-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475311
6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione
CID 106475562
6-ethyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione
CID 106476064
5,6-dimethyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione
CID 106476588
2-(7-Oxabicyclo[2.2.1]heptan-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477336
6-methyl-2-(oxolan-2-ylmethyl)-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477899
6-ethyl-5-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione
CID 106478094
2-(7-Oxabicyclo[2.2.1]heptan-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478602
5-bromo-6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione
CID 106478985
5-bromo-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106479241
5-bromo-6-tert-butyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione
CID 106479507
5-bromo-6-ethyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione
CID 106479743

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-5-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-5-propan-2-yl-1H-pyrimidine-4-thione (CID 106477843) is 6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-5-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-5-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-5-propan-2-yl-1H-pyrimidine-4-thione is Cc1[nH]c(C2CC3CCC2O3)nc(=S)c1C(C)C.
What is the InChIKey of 6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-5-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is HYFLIBVVJOFBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-7(2)12-8(3)15-13(16-14(12)18)10-6-9-4-5-11(10)17-9/h7,9-11H,4-6H2,1-3H3,(H,15,16,18).
What are the key properties of 6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-5-propan-2-yl-1H-pyrimidine-4-thione?
6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-5-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 264.39 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-5-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).