4-methyl-2-[(2S)-1-(9-oxa-2-azaspiro[5.5]undecan-2-yl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one

C17H25N3O3S — CID 137124825

IUPAC4-methyl-2-[(2S)-1-(9-oxa-2-azaspiro[5.5]undecan-2-yl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(S[C@@H](C)C(=O)N2CCCC3(CCOCC3)C2)n1
InChIInChI=1S/C17H25N3O3S/c1-12-10-14(21)19-16(18-12)24-13(2)15(22)20-7-3-4-17(11-20)5-8-23-9-6-17/h10,13H,3-9,11H2,1-2H3,(H,18,19,21)/t13-/m0/s1
InChIKeyFJRLAXNPWQMWNK-ZDUSSCGKSA-N
MW351.47 g/mol
LogP1.98
Rot. Bonds3

About 4-methyl-2-[(2S)-1-(9-oxa-2-azaspiro[5.5]undecan-2-yl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one

4-methyl-2-[(2S)-1-(9-oxa-2-azaspiro[5.5]undecan-2-yl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 137124825) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is 4-methyl-2-[(2S)-1-(9-oxa-2-azaspiro[5.5]undecan-2-yl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-[(2S)-1-(9-oxa-2-azaspiro[5.5]undecan-2-yl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one
PubChem CID137124825
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Name4-methyl-2-[(2S)-1-(9-oxa-2-azaspiro[5.5]undecan-2-yl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(S[C@@H](C)C(=O)N2CCCC3(CCOCC3)C2)n1
InChIInChI=1S/C17H25N3O3S/c1-12-10-14(21)19-16(18-12)24-13(2)15(22)20-7-3-4-17(11-20)5-8-23-9-6-17/h10,13H,3-9,11H2,1-2H3,(H,18,19,21)/t13-/m0/s1
InChIKeyFJRLAXNPWQMWNK-ZDUSSCGKSA-N
XLogP1.98
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-methyl-2-[(2S)-1-(9-oxa-2-azaspiro[5.5]undecan-2-yl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one with MolForge

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Launch Full Analysis

Related Compounds

2-[(2R)-1-(4-cyclopentyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 136738172
3-ethyl-8-[(2S)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 136738174
2-[(2R)-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-1-oxopropan-2-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 136711850
(2R)-N-cyclohexyl-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135905211
4-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one
CID 135421456
(2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(1-phenylpiperidin-4-yl)propanamide
CID 137098613
2-(3-chlorophenyl)-2-hydroxy-1-(9-oxa-2-azaspiro[5.5]undecan-2-yl)ethanone
CID 118771498
(2R)-2-hydroxy-3-(2-methylphenoxy)-1-(9-oxa-2-azaspiro[5.5]undecan-2-yl)propan-1-one
CID 125170702
2-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 135585314
3-amino-2-methyl-1-(8-oxa-2-azaspiro[4.5]decan-2-yl)butan-1-one
CID 120502174
(6-methoxypyrimidin-4-yl)-(9-oxa-2-azaspiro[5.5]undecan-2-yl)methanone
CID 136564099
2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 135798646

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(2S)-1-(9-oxa-2-azaspiro[5.5]undecan-2-yl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-[(2S)-1-(9-oxa-2-azaspiro[5.5]undecan-2-yl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one (CID 137124825) is 4-methyl-2-[(2S)-1-(9-oxa-2-azaspiro[5.5]undecan-2-yl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-[(2S)-1-(9-oxa-2-azaspiro[5.5]undecan-2-yl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-[(2S)-1-(9-oxa-2-azaspiro[5.5]undecan-2-yl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(S[C@@H](C)C(=O)N2CCCC3(CCOCC3)C2)n1.
What is the InChIKey of 4-methyl-2-[(2S)-1-(9-oxa-2-azaspiro[5.5]undecan-2-yl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is FJRLAXNPWQMWNK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-12-10-14(21)19-16(18-12)24-13(2)15(22)20-7-3-4-17(11-20)5-8-23-9-6-17/h10,13H,3-9,11H2,1-2H3,(H,18,19,21)/t13-/m0/s1.
What are the key properties of 4-methyl-2-[(2S)-1-(9-oxa-2-azaspiro[5.5]undecan-2-yl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one?
4-methyl-2-[(2S)-1-(9-oxa-2-azaspiro[5.5]undecan-2-yl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 351.47 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(2S)-1-(9-oxa-2-azaspiro[5.5]undecan-2-yl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137124825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).