2-[[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]sulfanyl]-1,3-dimorpholin-4-ylpropane-1,3-dione

C16H24N4O5S — CID 40617502

IUPAC2-[[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]sulfanyl]-1,3-dimorpholin-4-ylpropane-1,3-dione
SMILESC[C@H]1CC(=O)NC(SC(C(=O)N2CCOCC2)C(=O)N2CCOCC2)=N1
InChIInChI=1S/C16H24N4O5S/c1-11-10-12(21)18-16(17-11)26-13(14(22)19-2-6-24-7-3-19)15(23)20-4-8-25-9-5-20/h11,13H,2-10H2,1H3,(H,17,18,21)/t11-/m0/s1
InChIKeyPWJIEALVAXXWRZ-NSHDSACASA-N
MW384.46 g/mol
LogP-0.93
Rot. Bonds3

About 2-[[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]sulfanyl]-1,3-dimorpholin-4-ylpropane-1,3-dione

2-[[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]sulfanyl]-1,3-dimorpholin-4-ylpropane-1,3-dione (PubChem CID 40617502) has the molecular formula C16H24N4O5S and a molecular weight of 384.46 g/mol. Its IUPAC name is 2-[[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]sulfanyl]-1,3-dimorpholin-4-ylpropane-1,3-dione.

Molecular Properties

Compound Name2-[[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]sulfanyl]-1,3-dimorpholin-4-ylpropane-1,3-dione
PubChem CID40617502
Molecular FormulaC16H24N4O5S
Molecular Weight384.46 g/mol
Exact Mass384.15
IUPAC Name2-[[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]sulfanyl]-1,3-dimorpholin-4-ylpropane-1,3-dione
SMILESC[C@H]1CC(=O)NC(SC(C(=O)N2CCOCC2)C(=O)N2CCOCC2)=N1
InChIInChI=1S/C16H24N4O5S/c1-11-10-12(21)18-16(17-11)26-13(14(22)19-2-6-24-7-3-19)15(23)20-4-8-25-9-5-20/h11,13H,2-10H2,1H3,(H,17,18,21)/t11-/m0/s1
InChIKeyPWJIEALVAXXWRZ-NSHDSACASA-N
XLogP-0.93
TPSA100.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 5-0.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1,3-dimorpholin-4-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propane-1,3-dione
CID 3600623
6-ethyl-3-methyl-2-(1-morpholin-4-yl-1-oxobutan-2-yl)sulfanylpyrimidin-4-one
CID 42739135
N-(2,5-dioxopyrrolidin-3-yl)-2-morpholin-4-ylpropanamide
CID 110483747
(2S)-2-chloro-1-morpholin-4-ylpropan-1-one
CID 2434799
2-(3,5-dimethylpiperazin-1-yl)-1-morpholin-4-ylpropan-1-one
CID 63874452
(2R)-2-amino-1-morpholin-4-ylpropan-1-one;hydrochloride
CID 156637014
(2S)-2-hydroxy-3-methyl-1-morpholin-4-ylbutan-1-one
CID 69460030
(2R)-2-amino-1-(1,4,7-trioxa-10-azacyclododec-10-yl)propan-1-one
CID 1121708
1-morpholin-4-yl-2-propylhexan-1-one
CID 146231854
2,3-dimethyl-1-morpholin-4-yl-4-piperazin-1-ylbutane-1,4-dione
CID 173096762
(2S)-2-(1-methyltetrazol-5-yl)sulfanyl-1-morpholin-4-ylpropan-1-one
CID 40791078
(2S)-2-(4-methoxyphenyl)sulfanyl-1-morpholin-4-ylpropan-1-one
CID 28632965

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]sulfanyl]-1,3-dimorpholin-4-ylpropane-1,3-dione?
The IUPAC name of 2-[[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]sulfanyl]-1,3-dimorpholin-4-ylpropane-1,3-dione (CID 40617502) is 2-[[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]sulfanyl]-1,3-dimorpholin-4-ylpropane-1,3-dione.
What is the SMILES notation for 2-[[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]sulfanyl]-1,3-dimorpholin-4-ylpropane-1,3-dione?
The canonical SMILES for 2-[[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]sulfanyl]-1,3-dimorpholin-4-ylpropane-1,3-dione is C[C@H]1CC(=O)NC(SC(C(=O)N2CCOCC2)C(=O)N2CCOCC2)=N1.
What is the InChIKey of 2-[[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]sulfanyl]-1,3-dimorpholin-4-ylpropane-1,3-dione?
The InChIKey is PWJIEALVAXXWRZ-NSHDSACASA-N. The full InChI is InChI=1S/C16H24N4O5S/c1-11-10-12(21)18-16(17-11)26-13(14(22)19-2-6-24-7-3-19)15(23)20-4-8-25-9-5-20/h11,13H,2-10H2,1H3,(H,17,18,21)/t11-/m0/s1.
What are the key properties of 2-[[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]sulfanyl]-1,3-dimorpholin-4-ylpropane-1,3-dione?
2-[[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]sulfanyl]-1,3-dimorpholin-4-ylpropane-1,3-dione has a molecular weight of 384.46 g/mol, XLogP of -0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]sulfanyl]-1,3-dimorpholin-4-ylpropane-1,3-dione is sourced from PubChem (CID 40617502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).