5-(2,6-dimethylpyrimidin-4-yl)-2-thia-5-azabicyclo[2.2.1]heptane

C11H15N3S — CID 122270226

IUPAC5-(2,6-dimethylpyrimidin-4-yl)-2-thia-5-azabicyclo[2.2.1]heptane
SMILESCc1cc(N2CC3CC2CS3)nc(C)n1
InChIInChI=1S/C11H15N3S/c1-7-3-11(13-8(2)12-7)14-5-10-4-9(14)6-15-10/h3,9-10H,4-6H2,1-2H3
InChIKeyXBMGMECSFACSMC-UHFFFAOYSA-N
MW221.33 g/mol
LogP1.79
Rot. Bonds1

About 5-(2,6-dimethylpyrimidin-4-yl)-2-thia-5-azabicyclo[2.2.1]heptane

5-(2,6-dimethylpyrimidin-4-yl)-2-thia-5-azabicyclo[2.2.1]heptane (PubChem CID 122270226) has the molecular formula C11H15N3S and a molecular weight of 221.33 g/mol. Its IUPAC name is 5-(2,6-dimethylpyrimidin-4-yl)-2-thia-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name5-(2,6-dimethylpyrimidin-4-yl)-2-thia-5-azabicyclo[2.2.1]heptane
PubChem CID122270226
Molecular FormulaC11H15N3S
Molecular Weight221.33 g/mol
Exact Mass221.10
IUPAC Name5-(2,6-dimethylpyrimidin-4-yl)-2-thia-5-azabicyclo[2.2.1]heptane
SMILESCc1cc(N2CC3CC2CS3)nc(C)n1
InChIInChI=1S/C11H15N3S/c1-7-3-11(13-8(2)12-7)14-5-10-4-9(14)6-15-10/h3,9-10H,4-6H2,1-2H3
InChIKeyXBMGMECSFACSMC-UHFFFAOYSA-N
XLogP1.79
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-cyclopropylpyrimidin-4-yl)-2-thia-5-azabicyclo[2.2.1]heptane
CID 122270217
2,4-dimethyl-6-[3-(triazol-2-yl)azetidin-1-yl]pyrimidine
CID 146079603
2-(2,6-dimethylpyrimidin-4-yl)-2-azabicyclo[4.1.0]heptane
CID 126817544
4-[6-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2-methylpyrimidin-4-yl]morpholine
CID 146078312
4-(2,6-dimethylpyrimidin-4-yl)-2,5-diethylmorpholine
CID 126835708
6-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methylpyrimidin-4-amine
CID 80805296
2,4-dimethyl-6-(2-pentan-2-ylpyrrolidin-1-yl)pyrimidine
CID 133377070
5-[4-(trifluoromethyl)pyrimidin-2-yl]-2-thia-5-azabicyclo[2.2.1]heptane
CID 122270230
2-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-2-yl]ethanamine
CID 63767587
4-[2-(2-chloroethyl)piperidin-1-yl]-2,6-dimethylpyrimidine
CID 55184425
1-(2,6-dimethylpyrimidin-4-yl)-N-methylpiperidin-3-amine
CID 62547071
4-[3-(bromomethyl)pyrrolidin-1-yl]-2,6-dimethylpyrimidine
CID 80679967

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethylpyrimidin-4-yl)-2-thia-5-azabicyclo[2.2.1]heptane?
The IUPAC name of 5-(2,6-dimethylpyrimidin-4-yl)-2-thia-5-azabicyclo[2.2.1]heptane (CID 122270226) is 5-(2,6-dimethylpyrimidin-4-yl)-2-thia-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 5-(2,6-dimethylpyrimidin-4-yl)-2-thia-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for 5-(2,6-dimethylpyrimidin-4-yl)-2-thia-5-azabicyclo[2.2.1]heptane is Cc1cc(N2CC3CC2CS3)nc(C)n1.
What is the InChIKey of 5-(2,6-dimethylpyrimidin-4-yl)-2-thia-5-azabicyclo[2.2.1]heptane?
The InChIKey is XBMGMECSFACSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3S/c1-7-3-11(13-8(2)12-7)14-5-10-4-9(14)6-15-10/h3,9-10H,4-6H2,1-2H3.
What are the key properties of 5-(2,6-dimethylpyrimidin-4-yl)-2-thia-5-azabicyclo[2.2.1]heptane?
5-(2,6-dimethylpyrimidin-4-yl)-2-thia-5-azabicyclo[2.2.1]heptane has a molecular weight of 221.33 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dimethylpyrimidin-4-yl)-2-thia-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 122270226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).