2,2,2-trifluoro-N-[[1-[[(2S)-1-hydroxybutan-2-yl]oxymethyl]-2,4-dioxopyrimidin-5-yl]methyl]acetamide

C12H16F3N3O5 — CID 89176436

IUPAC2,2,2-trifluoro-N-[[1-[[(2S)-1-hydroxybutan-2-yl]oxymethyl]-2,4-dioxopyrimidin-5-yl]methyl]acetamide
SMILESCC[C@@H](CO)OCn1cc(CNC(=O)C(F)(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C12H16F3N3O5/c1-2-8(5-19)23-6-18-4-7(9(20)17-11(18)22)3-16-10(21)12(13,14)15/h4,8,19H,2-3,5-6H2,1H3,(H,16,21)(H,17,20,22)/t8-/m0/s1
InChIKeyVIHYHDIZLOIMEV-QMMMGPOBSA-N
MW339.27 g/mol
LogP-0.54
Rot. Bonds7

About 2,2,2-trifluoro-N-[[1-[[(2S)-1-hydroxybutan-2-yl]oxymethyl]-2,4-dioxopyrimidin-5-yl]methyl]acetamide

2,2,2-trifluoro-N-[[1-[[(2S)-1-hydroxybutan-2-yl]oxymethyl]-2,4-dioxopyrimidin-5-yl]methyl]acetamide (PubChem CID 89176436) has the molecular formula C12H16F3N3O5 and a molecular weight of 339.27 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[[1-[[(2S)-1-hydroxybutan-2-yl]oxymethyl]-2,4-dioxopyrimidin-5-yl]methyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[[1-[[(2S)-1-hydroxybutan-2-yl]oxymethyl]-2,4-dioxopyrimidin-5-yl]methyl]acetamide
PubChem CID89176436
Molecular FormulaC12H16F3N3O5
Molecular Weight339.27 g/mol
Exact Mass339.10
IUPAC Name2,2,2-trifluoro-N-[[1-[[(2S)-1-hydroxybutan-2-yl]oxymethyl]-2,4-dioxopyrimidin-5-yl]methyl]acetamide
SMILESCC[C@@H](CO)OCn1cc(CNC(=O)C(F)(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C12H16F3N3O5/c1-2-8(5-19)23-6-18-4-7(9(20)17-11(18)22)3-16-10(21)12(13,14)15/h4,8,19H,2-3,5-6H2,1H3,(H,16,21)(H,17,20,22)/t8-/m0/s1
InChIKeyVIHYHDIZLOIMEV-QMMMGPOBSA-N
XLogP-0.54
TPSA113.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[[1-[[(2S)-1-hydroxybutan-2-yl]oxymethyl]-2,4-dioxopyrimidin-5-yl]methyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[[1-[[(2S)-1-hydroxybutan-2-yl]oxymethyl]-2,4-dioxopyrimidin-5-yl]methyl]acetamide (CID 89176436) is 2,2,2-trifluoro-N-[[1-[[(2S)-1-hydroxybutan-2-yl]oxymethyl]-2,4-dioxopyrimidin-5-yl]methyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[[1-[[(2S)-1-hydroxybutan-2-yl]oxymethyl]-2,4-dioxopyrimidin-5-yl]methyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[[1-[[(2S)-1-hydroxybutan-2-yl]oxymethyl]-2,4-dioxopyrimidin-5-yl]methyl]acetamide is CC[C@@H](CO)OCn1cc(CNC(=O)C(F)(F)F)c(=O)[nH]c1=O.
What is the InChIKey of 2,2,2-trifluoro-N-[[1-[[(2S)-1-hydroxybutan-2-yl]oxymethyl]-2,4-dioxopyrimidin-5-yl]methyl]acetamide?
The InChIKey is VIHYHDIZLOIMEV-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16F3N3O5/c1-2-8(5-19)23-6-18-4-7(9(20)17-11(18)22)3-16-10(21)12(13,14)15/h4,8,19H,2-3,5-6H2,1H3,(H,16,21)(H,17,20,22)/t8-/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[[1-[[(2S)-1-hydroxybutan-2-yl]oxymethyl]-2,4-dioxopyrimidin-5-yl]methyl]acetamide?
2,2,2-trifluoro-N-[[1-[[(2S)-1-hydroxybutan-2-yl]oxymethyl]-2,4-dioxopyrimidin-5-yl]methyl]acetamide has a molecular weight of 339.27 g/mol, XLogP of -0.54, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[[1-[[(2S)-1-hydroxybutan-2-yl]oxymethyl]-2,4-dioxopyrimidin-5-yl]methyl]acetamide is sourced from PubChem (CID 89176436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).