(5S)-3-methyl-9-(2-methylsulfanylpyrimidin-4-yl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

C14H20N4O2S — CID 95715601

IUPAC(5S)-3-methyl-9-(2-methylsulfanylpyrimidin-4-yl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESCSc1nccc(N2CCC[C@]3(CC2)CN(C)C(=O)O3)n1
InChIInChI=1S/C14H20N4O2S/c1-17-10-14(20-13(17)19)5-3-8-18(9-6-14)11-4-7-15-12(16-11)21-2/h4,7H,3,5-6,8-10H2,1-2H3/t14-/m0/s1
InChIKeyLQMOVBKGGUMVQF-AWEZNQCLSA-N
MW308.41 g/mol
LogP2.01
Rot. Bonds2

About (5S)-3-methyl-9-(2-methylsulfanylpyrimidin-4-yl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

(5S)-3-methyl-9-(2-methylsulfanylpyrimidin-4-yl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (PubChem CID 95715601) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is (5S)-3-methyl-9-(2-methylsulfanylpyrimidin-4-yl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.

Molecular Properties

Compound Name(5S)-3-methyl-9-(2-methylsulfanylpyrimidin-4-yl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
PubChem CID95715601
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Name(5S)-3-methyl-9-(2-methylsulfanylpyrimidin-4-yl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESCSc1nccc(N2CCC[C@]3(CC2)CN(C)C(=O)O3)n1
InChIInChI=1S/C14H20N4O2S/c1-17-10-14(20-13(17)19)5-3-8-18(9-6-14)11-4-7-15-12(16-11)21-2/h4,7H,3,5-6,8-10H2,1-2H3/t14-/m0/s1
InChIKeyLQMOVBKGGUMVQF-AWEZNQCLSA-N
XLogP2.01
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-methyl-9-(2-methylsulfanylpyrimidin-4-yl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The IUPAC name of (5S)-3-methyl-9-(2-methylsulfanylpyrimidin-4-yl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (CID 95715601) is (5S)-3-methyl-9-(2-methylsulfanylpyrimidin-4-yl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.
What is the SMILES notation for (5S)-3-methyl-9-(2-methylsulfanylpyrimidin-4-yl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The canonical SMILES for (5S)-3-methyl-9-(2-methylsulfanylpyrimidin-4-yl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is CSc1nccc(N2CCC[C@]3(CC2)CN(C)C(=O)O3)n1.
What is the InChIKey of (5S)-3-methyl-9-(2-methylsulfanylpyrimidin-4-yl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The InChIKey is LQMOVBKGGUMVQF-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-17-10-14(20-13(17)19)5-3-8-18(9-6-14)11-4-7-15-12(16-11)21-2/h4,7H,3,5-6,8-10H2,1-2H3/t14-/m0/s1.
What are the key properties of (5S)-3-methyl-9-(2-methylsulfanylpyrimidin-4-yl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
(5S)-3-methyl-9-(2-methylsulfanylpyrimidin-4-yl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one has a molecular weight of 308.41 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-methyl-9-(2-methylsulfanylpyrimidin-4-yl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is sourced from PubChem (CID 95715601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).