1-[(2R,5S)-5-(chloromethyl)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C10H11ClF2N2O4 — CID 162618608

IUPAC1-[(2R,5S)-5-(chloromethyl)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2O[C@@](CO)(CCl)CC2(F)F)c(=O)[nH]1
InChIInChI=1S/C10H11ClF2N2O4/c11-4-9(5-16)3-10(12,13)7(19-9)15-2-1-6(17)14-8(15)18/h1-2,7,16H,3-5H2,(H,14,17,18)/t7-,9-/m1/s1
InChIKeyJAWBZWOVNCYXHR-VXNVDRBHSA-N
MW296.66 g/mol
LogP0.06
Rot. Bonds3

About 1-[(2R,5S)-5-(chloromethyl)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,5S)-5-(chloromethyl)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 162618608) has the molecular formula C10H11ClF2N2O4 and a molecular weight of 296.66 g/mol. Its IUPAC name is 1-[(2R,5S)-5-(chloromethyl)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,5S)-5-(chloromethyl)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID162618608
Molecular FormulaC10H11ClF2N2O4
Molecular Weight296.66 g/mol
Exact Mass296.04
IUPAC Name1-[(2R,5S)-5-(chloromethyl)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2O[C@@](CO)(CCl)CC2(F)F)c(=O)[nH]1
InChIInChI=1S/C10H11ClF2N2O4/c11-4-9(5-16)3-10(12,13)7(19-9)15-2-1-6(17)14-8(15)18/h1-2,7,16H,3-5H2,(H,14,17,18)/t7-,9-/m1/s1
InChIKeyJAWBZWOVNCYXHR-VXNVDRBHSA-N
XLogP0.06
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.66
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3,3-difluoro-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 123360524
1-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)-3,3-difluorooxolan-2-yl]pyrimidine-2,4-dione
CID 174067509
1-[(2R,3R,5R)-3-chloro-5-fluoro-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 137380939
1-[(2R,4R)-3,3-difluoro-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 126723732
1-[(2R,5R)-5-fluoro-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrimidine-2,4-dione
CID 155149149
1-[(2R,3R,5R)-5-fluoro-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 137381041
1-[(2R,3S,5S)-5-(fluoromethyl)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 170217992
1-[(2S,5S)-5-(difluoromethyl)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118294231
[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-2-yl]methyl benzoate
CID 129152237
1-[5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 19775087
1-[(2R,4R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 129150342
1-[(4R,6R)-2,2-difluoro-7-hydroxy-6-(hydroxymethyl)-5-oxaspiro[2.4]heptan-4-yl]pyrimidine-2,4-dione
CID 162571960

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-5-(chloromethyl)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,5S)-5-(chloromethyl)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 162618608) is 1-[(2R,5S)-5-(chloromethyl)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,5S)-5-(chloromethyl)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,5S)-5-(chloromethyl)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is O=c1ccn([C@@H]2O[C@@](CO)(CCl)CC2(F)F)c(=O)[nH]1.
What is the InChIKey of 1-[(2R,5S)-5-(chloromethyl)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is JAWBZWOVNCYXHR-VXNVDRBHSA-N. The full InChI is InChI=1S/C10H11ClF2N2O4/c11-4-9(5-16)3-10(12,13)7(19-9)15-2-1-6(17)14-8(15)18/h1-2,7,16H,3-5H2,(H,14,17,18)/t7-,9-/m1/s1.
What are the key properties of 1-[(2R,5S)-5-(chloromethyl)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,5S)-5-(chloromethyl)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 296.66 g/mol, XLogP of 0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-5-(chloromethyl)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 162618608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).