3-[5-[4-(2-fluoroethyl)phenyl]pentyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C23H31FN2O5 — CID 175676863

IUPAC3-[5-[4-(2-fluoroethyl)phenyl]pentyl]-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(CCCCCc2ccc(CCF)cc2)c1=O
InChIInChI=1S/C23H31FN2O5/c1-16-14-26(21-13-19(28)20(15-27)31-21)23(30)25(22(16)29)12-4-2-3-5-17-6-8-18(9-7-17)10-11-24/h6-9,14,19-21,27-28H,2-5,10-13,15H2,1H3/t19-,20+,21+/m0/s1
InChIKeyAYSHWKLIOJWSLK-PWRODBHTSA-N
MW434.51 g/mol
LogP1.88
Rot. Bonds10

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

3-[5-[4-(2-fluoroethyl)phenyl]pentyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 175676863) has the molecular formula C23H31FN2O5 and a molecular weight of 434.51 g/mol. Its IUPAC name is 3-[5-[4-(2-fluoroethyl)phenyl]pentyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[5-[4-(2-fluoroethyl)phenyl]pentyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID175676863
Molecular FormulaC23H31FN2O5
Molecular Weight434.51 g/mol
Exact Mass434.22
IUPAC Name3-[5-[4-(2-fluoroethyl)phenyl]pentyl]-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(CCCCCc2ccc(CCF)cc2)c1=O
InChIInChI=1S/C23H31FN2O5/c1-16-14-26(21-13-19(28)20(15-27)31-21)23(30)25(22(16)29)12-4-2-3-5-17-6-8-18(9-7-17)10-11-24/h6-9,14,19-21,27-28H,2-5,10-13,15H2,1H3/t19-,20+,21+/m0/s1
InChIKeyAYSHWKLIOJWSLK-PWRODBHTSA-N
XLogP1.88
TPSA93.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(6-(18F)fluorohexyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 24985532
3-(2-(18F)fluoroethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 16661562
3-[(4-fluorophenyl)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 59760580
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
3-(2-hydroxybutyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 71350310
1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,5-dimethylpyrimidine-2,4-dione
CID 6990676
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-fluoro-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 57213361
3-[[1-(2-fluoroethyl)triazol-4-yl]methyl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 91075340
3-[3-[2-(2,3-dihydroxypropyl)cyclopropyl]propyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 73355925
3-[[1-(2-fluoroethyl)triazol-4-yl]methyl]-1-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 25033490
4-fluoro-N-[3-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl]-3-(trifluoromethyl)benzamide
CID 59760594

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(2-fluoroethyl)phenyl]pentyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 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) is 3-[5-[4-(2-fluoroethyl)phenyl]pentyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[5-[4-(2-fluoroethyl)phenyl]pentyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 3-[5-[4-(2-fluoroethyl)phenyl]pentyl]-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(CCCCCc2ccc(CCF)cc2)c1=O.
What is the InChIKey of 3-[5-[4-(2-fluoroethyl)phenyl]pentyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is AYSHWKLIOJWSLK-PWRODBHTSA-N. The full InChI is InChI=1S/C23H31FN2O5/c1-16-14-26(21-13-19(28)20(15-27)31-21)23(30)25(22(16)29)12-4-2-3-5-17-6-8-18(9-7-17)10-11-24/h6-9,14,19-21,27-28H,2-5,10-13,15H2,1H3/t19-,20+,21+/m0/s1.
What are the key properties of 3-[5-[4-(2-fluoroethyl)phenyl]pentyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
3-[5-[4-(2-fluoroethyl)phenyl]pentyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 434.51 g/mol, XLogP of 1.88, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(2-fluoroethyl)phenyl]pentyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 175676863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).