5-[(E)-but-1-en-3-ynyl]-1-[[(2S)-1-hydroxybutan-2-yl]oxymethyl]pyrimidine-2,4-dione

C13H16N2O4 — CID 89011003

IUPAC5-[(E)-but-1-en-3-ynyl]-1-[[(2S)-1-hydroxybutan-2-yl]oxymethyl]pyrimidine-2,4-dione
SMILESC#C/C=C/c1cn(CO[C@@H](CC)CO)c(=O)[nH]c1=O
InChIInChI=1S/C13H16N2O4/c1-3-5-6-10-7-15(13(18)14-12(10)17)9-19-11(4-2)8-16/h1,5-7,11,16H,4,8-9H2,2H3,(H,14,17,18)/b6-5+/t11-/m0/s1
InChIKeyNZBKFFGUVDGQFW-QRGHLMKCSA-N
MW264.28 g/mol
LogP-0.07
Rot. Bonds6

About 5-[(E)-but-1-en-3-ynyl]-1-[[(2S)-1-hydroxybutan-2-yl]oxymethyl]pyrimidine-2,4-dione

5-[(E)-but-1-en-3-ynyl]-1-[[(2S)-1-hydroxybutan-2-yl]oxymethyl]pyrimidine-2,4-dione (PubChem CID 89011003) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 5-[(E)-but-1-en-3-ynyl]-1-[[(2S)-1-hydroxybutan-2-yl]oxymethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(E)-but-1-en-3-ynyl]-1-[[(2S)-1-hydroxybutan-2-yl]oxymethyl]pyrimidine-2,4-dione
PubChem CID89011003
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name5-[(E)-but-1-en-3-ynyl]-1-[[(2S)-1-hydroxybutan-2-yl]oxymethyl]pyrimidine-2,4-dione
SMILESC#C/C=C/c1cn(CO[C@@H](CC)CO)c(=O)[nH]c1=O
InChIInChI=1S/C13H16N2O4/c1-3-5-6-10-7-15(13(18)14-12(10)17)9-19-11(4-2)8-16/h1,5-7,11,16H,4,8-9H2,2H3,(H,14,17,18)/b6-5+/t11-/m0/s1
InChIKeyNZBKFFGUVDGQFW-QRGHLMKCSA-N
XLogP-0.07
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-but-1-en-3-ynyl]-1-[[(2S)-1-hydroxybutan-2-yl]oxymethyl]pyrimidine-2,4-dione?
The IUPAC name of 5-[(E)-but-1-en-3-ynyl]-1-[[(2S)-1-hydroxybutan-2-yl]oxymethyl]pyrimidine-2,4-dione (CID 89011003) is 5-[(E)-but-1-en-3-ynyl]-1-[[(2S)-1-hydroxybutan-2-yl]oxymethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(E)-but-1-en-3-ynyl]-1-[[(2S)-1-hydroxybutan-2-yl]oxymethyl]pyrimidine-2,4-dione?
The canonical SMILES for 5-[(E)-but-1-en-3-ynyl]-1-[[(2S)-1-hydroxybutan-2-yl]oxymethyl]pyrimidine-2,4-dione is C#C/C=C/c1cn(CO[C@@H](CC)CO)c(=O)[nH]c1=O.
What is the InChIKey of 5-[(E)-but-1-en-3-ynyl]-1-[[(2S)-1-hydroxybutan-2-yl]oxymethyl]pyrimidine-2,4-dione?
The InChIKey is NZBKFFGUVDGQFW-QRGHLMKCSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-3-5-6-10-7-15(13(18)14-12(10)17)9-19-11(4-2)8-16/h1,5-7,11,16H,4,8-9H2,2H3,(H,14,17,18)/b6-5+/t11-/m0/s1.
What are the key properties of 5-[(E)-but-1-en-3-ynyl]-1-[[(2S)-1-hydroxybutan-2-yl]oxymethyl]pyrimidine-2,4-dione?
5-[(E)-but-1-en-3-ynyl]-1-[[(2S)-1-hydroxybutan-2-yl]oxymethyl]pyrimidine-2,4-dione has a molecular weight of 264.28 g/mol, XLogP of -0.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-but-1-en-3-ynyl]-1-[[(2S)-1-hydroxybutan-2-yl]oxymethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 89011003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).