(1R,5R)-6-[(4-methylsulfonylphenyl)methyl]-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonane

C19H24N4O2S — CID 72895530

IUPAC(1R,5R)-6-[(4-methylsulfonylphenyl)methyl]-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonane
SMILESCS(=O)(=O)c1ccc(CN2C[C@H]3CC[C@@H]2CN(c2ncccn2)C3)cc1
InChIInChI=1S/C19H24N4O2S/c1-26(24,25)18-7-4-15(5-8-18)11-22-12-16-3-6-17(22)14-23(13-16)19-20-9-2-10-21-19/h2,4-5,7-10,16-17H,3,6,11-14H2,1H3/t16-,17-/m1/s1
InChIKeyYIFOKYBUXGZPEH-IAGOWNOFSA-N
MW372.49 g/mol
LogP1.98
Rot. Bonds4

About (1R,5R)-6-[(4-methylsulfonylphenyl)methyl]-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonane

(1R,5R)-6-[(4-methylsulfonylphenyl)methyl]-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 72895530) has the molecular formula C19H24N4O2S and a molecular weight of 372.49 g/mol. Its IUPAC name is (1R,5R)-6-[(4-methylsulfonylphenyl)methyl]-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1R,5R)-6-[(4-methylsulfonylphenyl)methyl]-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonane
PubChem CID72895530
Molecular FormulaC19H24N4O2S
Molecular Weight372.49 g/mol
Exact Mass372.16
IUPAC Name(1R,5R)-6-[(4-methylsulfonylphenyl)methyl]-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonane
SMILESCS(=O)(=O)c1ccc(CN2C[C@H]3CC[C@@H]2CN(c2ncccn2)C3)cc1
InChIInChI=1S/C19H24N4O2S/c1-26(24,25)18-7-4-15(5-8-18)11-22-12-16-3-6-17(22)14-23(13-16)19-20-9-2-10-21-19/h2,4-5,7-10,16-17H,3,6,11-14H2,1H3/t16-,17-/m1/s1
InChIKeyYIFOKYBUXGZPEH-IAGOWNOFSA-N
XLogP1.98
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,5R)-6-[(4-methylsulfonylphenyl)methyl]-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1R,5R)-6-[(4-methylsulfonylphenyl)methyl]-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonane (CID 72895530) is (1R,5R)-6-[(4-methylsulfonylphenyl)methyl]-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1R,5R)-6-[(4-methylsulfonylphenyl)methyl]-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1R,5R)-6-[(4-methylsulfonylphenyl)methyl]-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonane is CS(=O)(=O)c1ccc(CN2C[C@H]3CC[C@@H]2CN(c2ncccn2)C3)cc1.
What is the InChIKey of (1R,5R)-6-[(4-methylsulfonylphenyl)methyl]-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is YIFOKYBUXGZPEH-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H24N4O2S/c1-26(24,25)18-7-4-15(5-8-18)11-22-12-16-3-6-17(22)14-23(13-16)19-20-9-2-10-21-19/h2,4-5,7-10,16-17H,3,6,11-14H2,1H3/t16-,17-/m1/s1.
What are the key properties of (1R,5R)-6-[(4-methylsulfonylphenyl)methyl]-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonane?
(1R,5R)-6-[(4-methylsulfonylphenyl)methyl]-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 372.49 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-6-[(4-methylsulfonylphenyl)methyl]-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 72895530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).