(1S,5R)-6-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane

C18H28N4OS — CID 72866912

IUPAC(1S,5R)-6-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
SMILESCSc1ncc(CN2C[C@H]3CC[C@@H]2CN(C2CCOCC2)C3)cn1
InChIInChI=1S/C18H28N4OS/c1-24-18-19-8-15(9-20-18)12-21-10-14-2-3-17(21)13-22(11-14)16-4-6-23-7-5-16/h8-9,14,16-17H,2-7,10-13H2,1H3/t14-,17-/m1/s1
InChIKeyKMIVVSHLWDHYJK-RHSMWYFYSA-N
MW348.52 g/mol
LogP2.27
Rot. Bonds4

About (1S,5R)-6-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane

(1S,5R)-6-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 72866912) has the molecular formula C18H28N4OS and a molecular weight of 348.52 g/mol. Its IUPAC name is (1S,5R)-6-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1S,5R)-6-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
PubChem CID72866912
Molecular FormulaC18H28N4OS
Molecular Weight348.52 g/mol
Exact Mass348.20
IUPAC Name(1S,5R)-6-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
SMILESCSc1ncc(CN2C[C@H]3CC[C@@H]2CN(C2CCOCC2)C3)cn1
InChIInChI=1S/C18H28N4OS/c1-24-18-19-8-15(9-20-18)12-21-10-14-2-3-17(21)13-22(11-14)16-4-6-23-7-5-16/h8-9,14,16-17H,2-7,10-13H2,1H3/t14-,17-/m1/s1
InChIKeyKMIVVSHLWDHYJK-RHSMWYFYSA-N
XLogP2.27
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.52
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1S,5R)-6-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane (CID 72866912) is (1S,5R)-6-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1S,5R)-6-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1S,5R)-6-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane is CSc1ncc(CN2C[C@H]3CC[C@@H]2CN(C2CCOCC2)C3)cn1.
What is the InChIKey of (1S,5R)-6-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is KMIVVSHLWDHYJK-RHSMWYFYSA-N. The full InChI is InChI=1S/C18H28N4OS/c1-24-18-19-8-15(9-20-18)12-21-10-14-2-3-17(21)13-22(11-14)16-4-6-23-7-5-16/h8-9,14,16-17H,2-7,10-13H2,1H3/t14-,17-/m1/s1.
What are the key properties of (1S,5R)-6-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane?
(1S,5R)-6-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 348.52 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 72866912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).