3-[2-(2,4-difluorophenyl)ethyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C17H18F2N2O6 — CID 86288214

IUPAC3-[2-(2,4-difluorophenyl)ethyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1CCc1ccc(F)cc1F
InChIInChI=1S/C17H18F2N2O6/c18-10-2-1-9(11(19)7-10)3-5-20-13(23)4-6-21(17(20)26)16-15(25)14(24)12(8-22)27-16/h1-2,4,6-7,12,14-16,22,24-25H,3,5,8H2/t12-,14-,15-,16-/m1/s1
InChIKeyFXGGWEKVFWHDEP-DTZQCDIJSA-N
MW384.34 g/mol
LogP-0.86
Rot. Bonds5

About 3-[2-(2,4-difluorophenyl)ethyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

3-[2-(2,4-difluorophenyl)ethyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 86288214) has the molecular formula C17H18F2N2O6 and a molecular weight of 384.34 g/mol. Its IUPAC name is 3-[2-(2,4-difluorophenyl)ethyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(2,4-difluorophenyl)ethyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID86288214
Molecular FormulaC17H18F2N2O6
Molecular Weight384.34 g/mol
Exact Mass384.11
IUPAC Name3-[2-(2,4-difluorophenyl)ethyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1CCc1ccc(F)cc1F
InChIInChI=1S/C17H18F2N2O6/c18-10-2-1-9(11(19)7-10)3-5-20-13(23)4-6-21(17(20)26)16-15(25)14(24)12(8-22)27-16/h1-2,4,6-7,12,14-16,22,24-25H,3,5,8H2/t12-,14-,15-,16-/m1/s1
InChIKeyFXGGWEKVFWHDEP-DTZQCDIJSA-N
XLogP-0.86
TPSA113.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-[2-(2,4-difluorophenyl)ethyl]-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 147585506
3-[2-(2,4-difluorophenyl)-2-oxoethyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 101004310
3-[2-(2-chlorophenyl)ethyl]-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 149438020
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(2-phenylethyl)pyrimidine-2,4-dione
CID 154007050
[(2R,3R,5R)-5-[3-[2-(2-fluorophenyl)ethyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 140855177
3-[(4-chlorophenyl)methyl]-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 46875366
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]pyrimidine-2,4-dione
CID 154473353
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-sulfanylpyrimidine-2,4-dione
CID 150353444
1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(4-fluorophenyl)methyl]pyrimidine-2,4-dione
CID 10316090
3-benzyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 46875386
3-[2-(2,4-difluorophenyl)ethyl]-1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4H-pyrimidin-2-one
CID 140855191
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(2-methylphenyl)methyl]pyrimidine-2,4-dione
CID 10337796

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-difluorophenyl)ethyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 3-[2-(2,4-difluorophenyl)ethyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 86288214) is 3-[2-(2,4-difluorophenyl)ethyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[2-(2,4-difluorophenyl)ethyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 3-[2-(2,4-difluorophenyl)ethyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1CCc1ccc(F)cc1F.
What is the InChIKey of 3-[2-(2,4-difluorophenyl)ethyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is FXGGWEKVFWHDEP-DTZQCDIJSA-N. The full InChI is InChI=1S/C17H18F2N2O6/c18-10-2-1-9(11(19)7-10)3-5-20-13(23)4-6-21(17(20)26)16-15(25)14(24)12(8-22)27-16/h1-2,4,6-7,12,14-16,22,24-25H,3,5,8H2/t12-,14-,15-,16-/m1/s1.
What are the key properties of 3-[2-(2,4-difluorophenyl)ethyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
3-[2-(2,4-difluorophenyl)ethyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 384.34 g/mol, XLogP of -0.86, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-difluorophenyl)ethyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 86288214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).