3-[(4-fluorophenyl)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C17H19FN2O5 — CID 59760580

IUPAC3-[(4-fluorophenyl)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C17H19FN2O5/c1-10-7-19(15-6-13(22)14(9-21)25-15)17(24)20(16(10)23)8-11-2-4-12(18)5-3-11/h2-5,7,13-15,21-22H,6,8-9H2,1H3/t13-,14+,15+/m0/s1
InChIKeyLQRJALYPRCYXFW-RRFJBIMHSA-N
MW350.35 g/mol
LogP0.15
Rot. Bonds4

About 3-[(4-fluorophenyl)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

3-[(4-fluorophenyl)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 59760580) has the molecular formula C17H19FN2O5 and a molecular weight of 350.35 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID59760580
Molecular FormulaC17H19FN2O5
Molecular Weight350.35 g/mol
Exact Mass350.13
IUPAC Name3-[(4-fluorophenyl)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C17H19FN2O5/c1-10-7-19(15-6-13(22)14(9-21)25-15)17(24)20(16(10)23)8-11-2-4-12(18)5-3-11/h2-5,7,13-15,21-22H,6,8-9H2,1H3/t13-,14+,15+/m0/s1
InChIKeyLQRJALYPRCYXFW-RRFJBIMHSA-N
XLogP0.15
TPSA93.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(4-fluorophenyl)methyl]-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 71088808
3-(2-(18F)fluoroethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 16661562
4-(19F)fluoro-N-[3-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl](19F)benzamide
CID 24985186
1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-(3-methylbut-2-enyl)pyrimidine-2,4-dione
CID 118334097
3-(2-hydroxybutyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 71350310
3-[5-[4-(2-fluoroethyl)phenyl]pentyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175676863
3-fluoro-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 57213361
3-(6-(18F)fluorohexyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 24985532
3-benzyl-1-[(2S,4R,5R)-5-(hydroxymethyl)-4-phenylmethoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 100910495
1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,5-dimethylpyrimidine-2,4-dione
CID 6990676
3-[[1-(2-fluoroethyl)triazol-4-yl]methyl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 91075340
[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]phosphonic acid
CID 174389603

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 59760580) is 3-[(4-fluorophenyl)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n(Cc2ccc(F)cc2)c1=O.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is LQRJALYPRCYXFW-RRFJBIMHSA-N. The full InChI is InChI=1S/C17H19FN2O5/c1-10-7-19(15-6-13(22)14(9-21)25-15)17(24)20(16(10)23)8-11-2-4-12(18)5-3-11/h2-5,7,13-15,21-22H,6,8-9H2,1H3/t13-,14+,15+/m0/s1.
What are the key properties of 3-[(4-fluorophenyl)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
3-[(4-fluorophenyl)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 350.35 g/mol, XLogP of 0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 59760580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).