1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone

C19H23N3O2S — CID 8729972

IUPAC1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone
SMILESCc1cc(-c2ccccc2)nc(SCC(=O)N2C[C@@H](C)O[C@@H](C)C2)n1
InChIInChI=1S/C19H23N3O2S/c1-13-9-17(16-7-5-4-6-8-16)21-19(20-13)25-12-18(23)22-10-14(2)24-15(3)11-22/h4-9,14-15H,10-12H2,1-3H3/t14-,15+
InChIKeyHVUSROWXSHMGFD-GASCZTMLSA-N
MW357.48 g/mol
LogP3.18
Rot. Bonds4

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

1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone (PubChem CID 8729972) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone
PubChem CID8729972
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone
SMILESCc1cc(-c2ccccc2)nc(SCC(=O)N2C[C@@H](C)O[C@@H](C)C2)n1
InChIInChI=1S/C19H23N3O2S/c1-13-9-17(16-7-5-4-6-8-16)21-19(20-13)25-12-18(23)22-10-14(2)24-15(3)11-22/h4-9,14-15H,10-12H2,1-3H3/t14-,15+
InChIKeyHVUSROWXSHMGFD-GASCZTMLSA-N
XLogP3.18
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-[2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxamide
CID 8731392
2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 8731458
N-(4-methylcyclohexyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
CID 8730989
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone
CID 2587361
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 1152454
2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 6409181
2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-morpholin-4-ylethanone
CID 3431885
N-[(1S)-1-cyclopropylethyl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
CID 8731587
1-(4-bromophenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone
CID 2238750
2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 2192132
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2407321
2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 2192131

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone?
The IUPAC name of 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone (CID 8729972) is 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone?
The canonical SMILES for 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone is Cc1cc(-c2ccccc2)nc(SCC(=O)N2C[C@@H](C)O[C@@H](C)C2)n1.
What is the InChIKey of 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone?
The InChIKey is HVUSROWXSHMGFD-GASCZTMLSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-13-9-17(16-7-5-4-6-8-16)21-19(20-13)25-12-18(23)22-10-14(2)24-15(3)11-22/h4-9,14-15H,10-12H2,1-3H3/t14-,15+.
What are the key properties of 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone?
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone has a molecular weight of 357.48 g/mol, XLogP of 3.18, 4 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-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone is sourced from PubChem (CID 8729972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).