5-[(5S)-2,7-diazaspiro[4.5]decane-7-carbonyl]-2-methylsulfanyl-1H-pyrimidin-6-one

C14H20N4O2S — CID 95205474

IUPAC5-[(5S)-2,7-diazaspiro[4.5]decane-7-carbonyl]-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1ncc(C(=O)N2CCC[C@@]3(CCNC3)C2)c(=O)[nH]1
InChIInChI=1S/C14H20N4O2S/c1-21-13-16-7-10(11(19)17-13)12(20)18-6-2-3-14(9-18)4-5-15-8-14/h7,15H,2-6,8-9H2,1H3,(H,16,17,19)/t14-/m0/s1
InChIKeyKRUBREDYUHMEKW-AWEZNQCLSA-N
MW308.41 g/mol
LogP0.71
Rot. Bonds2

About 5-[(5S)-2,7-diazaspiro[4.5]decane-7-carbonyl]-2-methylsulfanyl-1H-pyrimidin-6-one

5-[(5S)-2,7-diazaspiro[4.5]decane-7-carbonyl]-2-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 95205474) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is 5-[(5S)-2,7-diazaspiro[4.5]decane-7-carbonyl]-2-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(5S)-2,7-diazaspiro[4.5]decane-7-carbonyl]-2-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID95205474
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Name5-[(5S)-2,7-diazaspiro[4.5]decane-7-carbonyl]-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1ncc(C(=O)N2CCC[C@@]3(CCNC3)C2)c(=O)[nH]1
InChIInChI=1S/C14H20N4O2S/c1-21-13-16-7-10(11(19)17-13)12(20)18-6-2-3-14(9-18)4-5-15-8-14/h7,15H,2-6,8-9H2,1H3,(H,16,17,19)/t14-/m0/s1
InChIKeyKRUBREDYUHMEKW-AWEZNQCLSA-N
XLogP0.71
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(5S)-2,7-diazaspiro[4.5]decane-7-carbonyl]-2-methylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[(5S)-2,7-diazaspiro[4.5]decane-7-carbonyl]-2-methylsulfanyl-1H-pyrimidin-6-one (CID 95205474) is 5-[(5S)-2,7-diazaspiro[4.5]decane-7-carbonyl]-2-methylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(5S)-2,7-diazaspiro[4.5]decane-7-carbonyl]-2-methylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(5S)-2,7-diazaspiro[4.5]decane-7-carbonyl]-2-methylsulfanyl-1H-pyrimidin-6-one is CSc1ncc(C(=O)N2CCC[C@@]3(CCNC3)C2)c(=O)[nH]1.
What is the InChIKey of 5-[(5S)-2,7-diazaspiro[4.5]decane-7-carbonyl]-2-methylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is KRUBREDYUHMEKW-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-21-13-16-7-10(11(19)17-13)12(20)18-6-2-3-14(9-18)4-5-15-8-14/h7,15H,2-6,8-9H2,1H3,(H,16,17,19)/t14-/m0/s1.
What are the key properties of 5-[(5S)-2,7-diazaspiro[4.5]decane-7-carbonyl]-2-methylsulfanyl-1H-pyrimidin-6-one?
5-[(5S)-2,7-diazaspiro[4.5]decane-7-carbonyl]-2-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 308.41 g/mol, XLogP of 0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5S)-2,7-diazaspiro[4.5]decane-7-carbonyl]-2-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 95205474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).