1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone

C15H23N3O2S — CID 2495380

IUPAC1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone
SMILESCc1nc(SCC(=O)N2C[C@@H](C)O[C@@H](C)C2)nc(C)c1C
InChIInChI=1S/C15H23N3O2S/c1-9-6-18(7-10(2)20-9)14(19)8-21-15-16-12(4)11(3)13(5)17-15/h9-10H,6-8H2,1-5H3/t9-,10+
InChIKeyAIRKQLRZTNDGAO-AOOOYVTPSA-N
MW309.44 g/mol
LogP2.13
Rot. Bonds3

About 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone

1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone (PubChem CID 2495380) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone
PubChem CID2495380
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone
SMILESCc1nc(SCC(=O)N2C[C@@H](C)O[C@@H](C)C2)nc(C)c1C
InChIInChI=1S/C15H23N3O2S/c1-9-6-18(7-10(2)20-9)14(19)8-21-15-16-12(4)11(3)13(5)17-15/h9-10H,6-8H2,1-5H3/t9-,10+
InChIKeyAIRKQLRZTNDGAO-AOOOYVTPSA-N
XLogP2.13
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone?
The IUPAC name of 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone (CID 2495380) is 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone?
The canonical SMILES for 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone is Cc1nc(SCC(=O)N2C[C@@H](C)O[C@@H](C)C2)nc(C)c1C.
What is the InChIKey of 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone?
The InChIKey is AIRKQLRZTNDGAO-AOOOYVTPSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-9-6-18(7-10(2)20-9)14(19)8-21-15-16-12(4)11(3)13(5)17-15/h9-10H,6-8H2,1-5H3/t9-,10+.
What are the key properties of 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone?
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone has a molecular weight of 309.44 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone is sourced from PubChem (CID 2495380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).