1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride

C15H23ClN4OS — CID 119638608

IUPAC1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride
SMILESCc1cc(C)nc(SCC(=O)N2CCC3CCC(C2)N3)n1.Cl
InChIInChI=1S/C15H22N4OS.ClH/c1-10-7-11(2)17-15(16-10)21-9-14(20)19-6-5-12-3-4-13(8-19)18-12;/h7,12-13,18H,3-6,8-9H2,1-2H3;1H
InChIKeyRFQRWPPJJAZHOG-UHFFFAOYSA-N
MW342.90 g/mol
LogP1.96
Rot. Bonds3

About 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride (PubChem CID 119638608) has the molecular formula C15H23ClN4OS and a molecular weight of 342.90 g/mol. Its IUPAC name is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride.

Molecular Properties

Compound Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride
PubChem CID119638608
Molecular FormulaC15H23ClN4OS
Molecular Weight342.90 g/mol
Exact Mass342.13
IUPAC Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride
SMILESCc1cc(C)nc(SCC(=O)N2CCC3CCC(C2)N3)n1.Cl
InChIInChI=1S/C15H22N4OS.ClH/c1-10-7-11(2)17-15(16-10)21-9-14(20)19-6-5-12-3-4-13(8-19)18-12;/h7,12-13,18H,3-6,8-9H2,1-2H3;1H
InChIKeyRFQRWPPJJAZHOG-UHFFFAOYSA-N
XLogP1.96
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.90
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride?
The IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride (CID 119638608) is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride.
What is the SMILES notation for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride?
The canonical SMILES for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride is Cc1cc(C)nc(SCC(=O)N2CCC3CCC(C2)N3)n1.Cl.
What is the InChIKey of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride?
The InChIKey is RFQRWPPJJAZHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4OS.ClH/c1-10-7-11(2)17-15(16-10)21-9-14(20)19-6-5-12-3-4-13(8-19)18-12;/h7,12-13,18H,3-6,8-9H2,1-2H3;1H.
What are the key properties of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride?
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride has a molecular weight of 342.90 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride is sourced from PubChem (CID 119638608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).