2-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-4-ethyl-1H-pyrimidin-6-one

C14H21N3O3S — CID 135561600

IUPAC2-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-4-ethyl-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(SCC(=O)N2C[C@@H](C)O[C@@H](C)C2)n1
InChIInChI=1S/C14H21N3O3S/c1-4-11-5-12(18)16-14(15-11)21-8-13(19)17-6-9(2)20-10(3)7-17/h5,9-10H,4,6-8H2,1-3H3,(H,15,16,18)/t9-,10+
InChIKeyAUDWLYUBXISWSX-AOOOYVTPSA-N
MW311.41 g/mol
LogP1.06
Rot. Bonds4

About 2-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-4-ethyl-1H-pyrimidin-6-one

2-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-4-ethyl-1H-pyrimidin-6-one (PubChem CID 135561600) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 2-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-4-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-4-ethyl-1H-pyrimidin-6-one
PubChem CID135561600
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name2-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-4-ethyl-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(SCC(=O)N2C[C@@H](C)O[C@@H](C)C2)n1
InChIInChI=1S/C14H21N3O3S/c1-4-11-5-12(18)16-14(15-11)21-8-13(19)17-6-9(2)20-10(3)7-17/h5,9-10H,4,6-8H2,1-3H3,(H,15,16,18)/t9-,10+
InChIKeyAUDWLYUBXISWSX-AOOOYVTPSA-N
XLogP1.06
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-4-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-4-ethyl-1H-pyrimidin-6-one (CID 135561600) is 2-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-4-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-4-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-4-ethyl-1H-pyrimidin-6-one is CCc1cc(=O)[nH]c(SCC(=O)N2C[C@@H](C)O[C@@H](C)C2)n1.
What is the InChIKey of 2-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-4-ethyl-1H-pyrimidin-6-one?
The InChIKey is AUDWLYUBXISWSX-AOOOYVTPSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-4-11-5-12(18)16-14(15-11)21-8-13(19)17-6-9(2)20-10(3)7-17/h5,9-10H,4,6-8H2,1-3H3,(H,15,16,18)/t9-,10+.
What are the key properties of 2-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-4-ethyl-1H-pyrimidin-6-one?
2-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-4-ethyl-1H-pyrimidin-6-one has a molecular weight of 311.41 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-4-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135561600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).