3-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane

C12H18N4S — CID 172880433

IUPAC3-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane
SMILESCSc1nc(C)c(C)c(N2CC3CC(C2)N3)n1
InChIInChI=1S/C12H18N4S/c1-7-8(2)13-12(17-3)15-11(7)16-5-9-4-10(6-16)14-9/h9-10,14H,4-6H2,1-3H3
InChIKeyDDIHNEUUTPFBCK-UHFFFAOYSA-N
MW250.37 g/mol
LogP1.37
Rot. Bonds2

About 3-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane

3-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 172880433) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is 3-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane
PubChem CID172880433
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC Name3-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane
SMILESCSc1nc(C)c(C)c(N2CC3CC(C2)N3)n1
InChIInChI=1S/C12H18N4S/c1-7-8(2)13-12(17-3)15-11(7)16-5-9-4-10(6-16)14-9/h9-10,14H,4-6H2,1-3H3
InChIKeyDDIHNEUUTPFBCK-UHFFFAOYSA-N
XLogP1.37
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 3-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane (CID 172880433) is 3-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 3-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane is CSc1nc(C)c(C)c(N2CC3CC(C2)N3)n1.
What is the InChIKey of 3-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is DDIHNEUUTPFBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S/c1-7-8(2)13-12(17-3)15-11(7)16-5-9-4-10(6-16)14-9/h9-10,14H,4-6H2,1-3H3.
What are the key properties of 3-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane?
3-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 250.37 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 172880433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).