2-(3-hydroxypropyl)-9-(2-methylsulfanylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one

C17H26N4O2S — CID 70781998

IUPAC2-(3-hydroxypropyl)-9-(2-methylsulfanylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCSc1nccc(N2CCC3(CCC(=O)N(CCCO)C3)CC2)n1
InChIInChI=1S/C17H26N4O2S/c1-24-16-18-8-4-14(19-16)20-10-6-17(7-11-20)5-3-15(23)21(13-17)9-2-12-22/h4,8,22H,2-3,5-7,9-13H2,1H3
InChIKeyJSYAHUSRPKJUPN-UHFFFAOYSA-N
MW350.49 g/mol
LogP1.79
Rot. Bonds5

About 2-(3-hydroxypropyl)-9-(2-methylsulfanylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one

2-(3-hydroxypropyl)-9-(2-methylsulfanylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 70781998) has the molecular formula C17H26N4O2S and a molecular weight of 350.49 g/mol. Its IUPAC name is 2-(3-hydroxypropyl)-9-(2-methylsulfanylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-(3-hydroxypropyl)-9-(2-methylsulfanylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID70781998
Molecular FormulaC17H26N4O2S
Molecular Weight350.49 g/mol
Exact Mass350.18
IUPAC Name2-(3-hydroxypropyl)-9-(2-methylsulfanylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCSc1nccc(N2CCC3(CCC(=O)N(CCCO)C3)CC2)n1
InChIInChI=1S/C17H26N4O2S/c1-24-16-18-8-4-14(19-16)20-10-6-17(7-11-20)5-3-15(23)21(13-17)9-2-12-22/h4,8,22H,2-3,5-7,9-13H2,1H3
InChIKeyJSYAHUSRPKJUPN-UHFFFAOYSA-N
XLogP1.79
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-hydroxypropyl)-9-[4-(trifluoromethyl)-2-pyridinyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70780884
7-(2-hydroxyethyl)-2-(2-methylsulfanylpyrimidin-4-yl)-2,7-diazaspiro[4.5]decan-6-one
CID 72930580
6-[2-[3-(dimethylamino)propyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carboxylic acid
CID 72841401
2-(3-hydroxypropyl)-9-[(4-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70751868
2-(3-hydroxypropyl)-9-(1H-imidazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70756706
6-[2-(3-imidazol-1-ylpropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-2-carboxylic acid
CID 72900574
6-[3-oxo-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-2-carboxylic acid
CID 72862263
(6R)-2-(3-hydroxypropyl)-8-[4-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one
CID 97133670
(6S)-2-(3-hydroxypropyl)-8-pyrazin-2-yl-2,8-diazaspiro[5.5]undecan-3-one
CID 96579570
2-[3-(dimethylamino)propyl]-9-[4-(dimethylamino)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72873996
2-(3-hydroxypropyl)-9-[(2,3,4-trifluorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70757156
2-(3-hydroxypropyl)-9-[(2R)-2-phenylbutanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97110647

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropyl)-9-(2-methylsulfanylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-(3-hydroxypropyl)-9-(2-methylsulfanylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one (CID 70781998) is 2-(3-hydroxypropyl)-9-(2-methylsulfanylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-(3-hydroxypropyl)-9-(2-methylsulfanylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-(3-hydroxypropyl)-9-(2-methylsulfanylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one is CSc1nccc(N2CCC3(CCC(=O)N(CCCO)C3)CC2)n1.
What is the InChIKey of 2-(3-hydroxypropyl)-9-(2-methylsulfanylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is JSYAHUSRPKJUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2S/c1-24-16-18-8-4-14(19-16)20-10-6-17(7-11-20)5-3-15(23)21(13-17)9-2-12-22/h4,8,22H,2-3,5-7,9-13H2,1H3.
What are the key properties of 2-(3-hydroxypropyl)-9-(2-methylsulfanylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one?
2-(3-hydroxypropyl)-9-(2-methylsulfanylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 350.49 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropyl)-9-(2-methylsulfanylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70781998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).