1-[(E)-3-fluoro-4-hydroxybut-2-enyl]-5-methylpyrimidine-2,4-dione

C9H11FN2O3 — CID 10081944

IUPAC1-[(E)-3-fluoro-4-hydroxybut-2-enyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(C/C=C(/F)CO)c(=O)[nH]c1=O
InChIInChI=1S/C9H11FN2O3/c1-6-4-12(3-2-7(10)5-13)9(15)11-8(6)14/h2,4,13H,3,5H2,1H3,(H,11,14,15)/b7-2+
InChIKeyJHXWUMRPEAVDHB-FARCUNLSSA-N
MW214.20 g/mol
LogP-0.31
Rot. Bonds3

About 1-[(E)-3-fluoro-4-hydroxybut-2-enyl]-5-methylpyrimidine-2,4-dione

1-[(E)-3-fluoro-4-hydroxybut-2-enyl]-5-methylpyrimidine-2,4-dione (PubChem CID 10081944) has the molecular formula C9H11FN2O3 and a molecular weight of 214.20 g/mol. Its IUPAC name is 1-[(E)-3-fluoro-4-hydroxybut-2-enyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(E)-3-fluoro-4-hydroxybut-2-enyl]-5-methylpyrimidine-2,4-dione
PubChem CID10081944
Molecular FormulaC9H11FN2O3
Molecular Weight214.20 g/mol
Exact Mass214.08
IUPAC Name1-[(E)-3-fluoro-4-hydroxybut-2-enyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(C/C=C(/F)CO)c(=O)[nH]c1=O
InChIInChI=1S/C9H11FN2O3/c1-6-4-12(3-2-7(10)5-13)9(15)11-8(6)14/h2,4,13H,3,5H2,1H3,(H,11,14,15)/b7-2+
InChIKeyJHXWUMRPEAVDHB-FARCUNLSSA-N
XLogP-0.31
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.20
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-fluoro-4-hydroxybut-2-enyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(E)-3-fluoro-4-hydroxybut-2-enyl]-5-methylpyrimidine-2,4-dione (CID 10081944) is 1-[(E)-3-fluoro-4-hydroxybut-2-enyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(E)-3-fluoro-4-hydroxybut-2-enyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(E)-3-fluoro-4-hydroxybut-2-enyl]-5-methylpyrimidine-2,4-dione is Cc1cn(C/C=C(/F)CO)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(E)-3-fluoro-4-hydroxybut-2-enyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is JHXWUMRPEAVDHB-FARCUNLSSA-N. The full InChI is InChI=1S/C9H11FN2O3/c1-6-4-12(3-2-7(10)5-13)9(15)11-8(6)14/h2,4,13H,3,5H2,1H3,(H,11,14,15)/b7-2+.
What are the key properties of 1-[(E)-3-fluoro-4-hydroxybut-2-enyl]-5-methylpyrimidine-2,4-dione?
1-[(E)-3-fluoro-4-hydroxybut-2-enyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 214.20 g/mol, XLogP of -0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-fluoro-4-hydroxybut-2-enyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 10081944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).