(2S)-2-(5-acetyl-2-ethyl-6-methylpyrimidin-4-yl)sulfanyl-1-morpholin-4-ylpropan-1-one

C16H23N3O3S — CID 25496187

IUPAC(2S)-2-(5-acetyl-2-ethyl-6-methylpyrimidin-4-yl)sulfanyl-1-morpholin-4-ylpropan-1-one
SMILESCCc1nc(C)c(C(C)=O)c(S[C@@H](C)C(=O)N2CCOCC2)n1
InChIInChI=1S/C16H23N3O3S/c1-5-13-17-10(2)14(11(3)20)15(18-13)23-12(4)16(21)19-6-8-22-9-7-19/h12H,5-9H2,1-4H3/t12-/m0/s1
InChIKeyZMMQHXKSBIRWIZ-LBPRGKRZSA-N
MW337.45 g/mol
LogP1.89
Rot. Bonds5

About (2S)-2-(5-acetyl-2-ethyl-6-methylpyrimidin-4-yl)sulfanyl-1-morpholin-4-ylpropan-1-one

(2S)-2-(5-acetyl-2-ethyl-6-methylpyrimidin-4-yl)sulfanyl-1-morpholin-4-ylpropan-1-one (PubChem CID 25496187) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is (2S)-2-(5-acetyl-2-ethyl-6-methylpyrimidin-4-yl)sulfanyl-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-(5-acetyl-2-ethyl-6-methylpyrimidin-4-yl)sulfanyl-1-morpholin-4-ylpropan-1-one
PubChem CID25496187
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Name(2S)-2-(5-acetyl-2-ethyl-6-methylpyrimidin-4-yl)sulfanyl-1-morpholin-4-ylpropan-1-one
SMILESCCc1nc(C)c(C(C)=O)c(S[C@@H](C)C(=O)N2CCOCC2)n1
InChIInChI=1S/C16H23N3O3S/c1-5-13-17-10(2)14(11(3)20)15(18-13)23-12(4)16(21)19-6-8-22-9-7-19/h12H,5-9H2,1-4H3/t12-/m0/s1
InChIKeyZMMQHXKSBIRWIZ-LBPRGKRZSA-N
XLogP1.89
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-acetyl-2-ethyl-6-methylpyrimidin-4-yl)sulfanyl-1-morpholin-4-ylpropan-1-one?
The IUPAC name of (2S)-2-(5-acetyl-2-ethyl-6-methylpyrimidin-4-yl)sulfanyl-1-morpholin-4-ylpropan-1-one (CID 25496187) is (2S)-2-(5-acetyl-2-ethyl-6-methylpyrimidin-4-yl)sulfanyl-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for (2S)-2-(5-acetyl-2-ethyl-6-methylpyrimidin-4-yl)sulfanyl-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for (2S)-2-(5-acetyl-2-ethyl-6-methylpyrimidin-4-yl)sulfanyl-1-morpholin-4-ylpropan-1-one is CCc1nc(C)c(C(C)=O)c(S[C@@H](C)C(=O)N2CCOCC2)n1.
What is the InChIKey of (2S)-2-(5-acetyl-2-ethyl-6-methylpyrimidin-4-yl)sulfanyl-1-morpholin-4-ylpropan-1-one?
The InChIKey is ZMMQHXKSBIRWIZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-5-13-17-10(2)14(11(3)20)15(18-13)23-12(4)16(21)19-6-8-22-9-7-19/h12H,5-9H2,1-4H3/t12-/m0/s1.
What are the key properties of (2S)-2-(5-acetyl-2-ethyl-6-methylpyrimidin-4-yl)sulfanyl-1-morpholin-4-ylpropan-1-one?
(2S)-2-(5-acetyl-2-ethyl-6-methylpyrimidin-4-yl)sulfanyl-1-morpholin-4-ylpropan-1-one has a molecular weight of 337.45 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-acetyl-2-ethyl-6-methylpyrimidin-4-yl)sulfanyl-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 25496187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).