6-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane

C20H26N4O2S — CID 156607243

IUPAC6-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane
SMILESCc1ccccc1-c1ncc(CN2CC3CCC2CN(S(C)(=O)=O)C3)cn1
InChIInChI=1S/C20H26N4O2S/c1-15-5-3-4-6-19(15)20-21-9-17(10-22-20)12-23-11-16-7-8-18(23)14-24(13-16)27(2,25)26/h3-6,9-10,16,18H,7-8,11-14H2,1-2H3
InChIKeyAJYZWAVIYNXZNM-UHFFFAOYSA-N
MW386.52 g/mol
LogP2.31
Rot. Bonds4

About 6-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane

6-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 156607243) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is 6-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name6-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane
PubChem CID156607243
Molecular FormulaC20H26N4O2S
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC Name6-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane
SMILESCc1ccccc1-c1ncc(CN2CC3CCC2CN(S(C)(=O)=O)C3)cn1
InChIInChI=1S/C20H26N4O2S/c1-15-5-3-4-6-19(15)20-21-9-17(10-22-20)12-23-11-16-7-8-18(23)14-24(13-16)27(2,25)26/h3-6,9-10,16,18H,7-8,11-14H2,1-2H3
InChIKeyAJYZWAVIYNXZNM-UHFFFAOYSA-N
XLogP2.31
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of 6-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane (CID 156607243) is 6-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for 6-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for 6-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane is Cc1ccccc1-c1ncc(CN2CC3CCC2CN(S(C)(=O)=O)C3)cn1.
What is the InChIKey of 6-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is AJYZWAVIYNXZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S/c1-15-5-3-4-6-19(15)20-21-9-17(10-22-20)12-23-11-16-7-8-18(23)14-24(13-16)27(2,25)26/h3-6,9-10,16,18H,7-8,11-14H2,1-2H3.
What are the key properties of 6-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane?
6-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 386.52 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 156607243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).