5-(3-methyl-3,9-diazaspiro[5.6]dodecane-9-carbonyl)-2-methylsulfanyl-1H-pyrimidin-6-one

C17H26N4O2S — CID 56740346

IUPAC5-(3-methyl-3,9-diazaspiro[5.6]dodecane-9-carbonyl)-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1ncc(C(=O)N2CCCC3(CCN(C)CC3)CC2)c(=O)[nH]1
InChIInChI=1S/C17H26N4O2S/c1-20-9-5-17(6-10-20)4-3-8-21(11-7-17)15(23)13-12-18-16(24-2)19-14(13)22/h12H,3-11H2,1-2H3,(H,18,19,22)
InChIKeyFNMWAISFMAFWPQ-UHFFFAOYSA-N
MW350.49 g/mol
LogP1.83
Rot. Bonds2

About 5-(3-methyl-3,9-diazaspiro[5.6]dodecane-9-carbonyl)-2-methylsulfanyl-1H-pyrimidin-6-one

5-(3-methyl-3,9-diazaspiro[5.6]dodecane-9-carbonyl)-2-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 56740346) has the molecular formula C17H26N4O2S and a molecular weight of 350.49 g/mol. Its IUPAC name is 5-(3-methyl-3,9-diazaspiro[5.6]dodecane-9-carbonyl)-2-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(3-methyl-3,9-diazaspiro[5.6]dodecane-9-carbonyl)-2-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID56740346
Molecular FormulaC17H26N4O2S
Molecular Weight350.49 g/mol
Exact Mass350.18
IUPAC Name5-(3-methyl-3,9-diazaspiro[5.6]dodecane-9-carbonyl)-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1ncc(C(=O)N2CCCC3(CCN(C)CC3)CC2)c(=O)[nH]1
InChIInChI=1S/C17H26N4O2S/c1-20-9-5-17(6-10-20)4-3-8-21(11-7-17)15(23)13-12-18-16(24-2)19-14(13)22/h12H,3-11H2,1-2H3,(H,18,19,22)
InChIKeyFNMWAISFMAFWPQ-UHFFFAOYSA-N
XLogP1.83
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3,9-diazaspiro[5.6]dodec-9-ylcarbonyl)-2-isopropylpyrimidin-4(3H)-one
CID 56720872
5-(2,7-diazaspiro[4.5]dec-7-ylcarbonyl)-2-(methylthio)pyrimidin-4(3H)-one
CID 56744755
5-[(5R)-2,7-diazaspiro[4.5]decane-7-carbonyl]-2-methylsulfanyl-1H-pyrimidin-6-one
CID 95205473
5-[(5S)-2,7-diazaspiro[4.5]decane-7-carbonyl]-2-methylsulfanyl-1H-pyrimidin-6-one
CID 95205474

Frequently Asked Questions

What is the IUPAC name of 5-(3-methyl-3,9-diazaspiro[5.6]dodecane-9-carbonyl)-2-methylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-(3-methyl-3,9-diazaspiro[5.6]dodecane-9-carbonyl)-2-methylsulfanyl-1H-pyrimidin-6-one (CID 56740346) is 5-(3-methyl-3,9-diazaspiro[5.6]dodecane-9-carbonyl)-2-methylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(3-methyl-3,9-diazaspiro[5.6]dodecane-9-carbonyl)-2-methylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-(3-methyl-3,9-diazaspiro[5.6]dodecane-9-carbonyl)-2-methylsulfanyl-1H-pyrimidin-6-one is CSc1ncc(C(=O)N2CCCC3(CCN(C)CC3)CC2)c(=O)[nH]1.
What is the InChIKey of 5-(3-methyl-3,9-diazaspiro[5.6]dodecane-9-carbonyl)-2-methylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is FNMWAISFMAFWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2S/c1-20-9-5-17(6-10-20)4-3-8-21(11-7-17)15(23)13-12-18-16(24-2)19-14(13)22/h12H,3-11H2,1-2H3,(H,18,19,22).
What are the key properties of 5-(3-methyl-3,9-diazaspiro[5.6]dodecane-9-carbonyl)-2-methylsulfanyl-1H-pyrimidin-6-one?
5-(3-methyl-3,9-diazaspiro[5.6]dodecane-9-carbonyl)-2-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 350.49 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methyl-3,9-diazaspiro[5.6]dodecane-9-carbonyl)-2-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 56740346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).