3-(5,6-dimethylpyrimidin-4-yl)-6-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptane

C17H19F3N6 — CID 172891136

IUPAC3-(5,6-dimethylpyrimidin-4-yl)-6-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptane
SMILESCc1nc(N2C3CC2CN(c2ncnc(C)c2C)C3)cc(C(F)(F)F)n1
InChIInChI=1S/C17H19F3N6/c1-9-10(2)21-8-22-16(9)25-6-12-4-13(7-25)26(12)15-5-14(17(18,19)20)23-11(3)24-15/h5,8,12-13H,4,6-7H2,1-3H3
InChIKeyOVRKYSLSUZXAKT-UHFFFAOYSA-N
MW364.38 g/mol
LogP2.68
Rot. Bonds2

About 3-(5,6-dimethylpyrimidin-4-yl)-6-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptane

3-(5,6-dimethylpyrimidin-4-yl)-6-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 172891136) has the molecular formula C17H19F3N6 and a molecular weight of 364.38 g/mol. Its IUPAC name is 3-(5,6-dimethylpyrimidin-4-yl)-6-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-(5,6-dimethylpyrimidin-4-yl)-6-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptane
PubChem CID172891136
Molecular FormulaC17H19F3N6
Molecular Weight364.38 g/mol
Exact Mass364.16
IUPAC Name3-(5,6-dimethylpyrimidin-4-yl)-6-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptane
SMILESCc1nc(N2C3CC2CN(c2ncnc(C)c2C)C3)cc(C(F)(F)F)n1
InChIInChI=1S/C17H19F3N6/c1-9-10(2)21-8-22-16(9)25-6-12-4-13(7-25)26(12)15-5-14(17(18,19)20)23-11(3)24-15/h5,8,12-13H,4,6-7H2,1-3H3
InChIKeyOVRKYSLSUZXAKT-UHFFFAOYSA-N
XLogP2.68
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dimethylpyrimidin-4-yl)-6-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 3-(5,6-dimethylpyrimidin-4-yl)-6-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptane (CID 172891136) is 3-(5,6-dimethylpyrimidin-4-yl)-6-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-(5,6-dimethylpyrimidin-4-yl)-6-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 3-(5,6-dimethylpyrimidin-4-yl)-6-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptane is Cc1nc(N2C3CC2CN(c2ncnc(C)c2C)C3)cc(C(F)(F)F)n1.
What is the InChIKey of 3-(5,6-dimethylpyrimidin-4-yl)-6-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is OVRKYSLSUZXAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N6/c1-9-10(2)21-8-22-16(9)25-6-12-4-13(7-25)26(12)15-5-14(17(18,19)20)23-11(3)24-15/h5,8,12-13H,4,6-7H2,1-3H3.
What are the key properties of 3-(5,6-dimethylpyrimidin-4-yl)-6-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptane?
3-(5,6-dimethylpyrimidin-4-yl)-6-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 364.38 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dimethylpyrimidin-4-yl)-6-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 172891136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).