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

C9H11ClN2O3 — CID 23261037

IUPAC1-[(2R,5S)-5-(chloromethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@H]2CC[C@@H](CCl)O2)c(=O)[nH]1
InChIInChI=1S/C9H11ClN2O3/c10-5-6-1-2-8(15-6)12-4-3-7(13)11-9(12)14/h3-4,6,8H,1-2,5H2,(H,11,13,14)/t6-,8+/m0/s1
InChIKeyPBSLVBJLHDDPPY-POYBYMJQSA-N
MW230.65 g/mol
LogP0.45
Rot. Bonds2

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

1-[(2R,5S)-5-(chloromethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 23261037) has the molecular formula C9H11ClN2O3 and a molecular weight of 230.65 g/mol. Its IUPAC name is 1-[(2R,5S)-5-(chloromethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,5S)-5-(chloromethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID23261037
Molecular FormulaC9H11ClN2O3
Molecular Weight230.65 g/mol
Exact Mass230.05
IUPAC Name1-[(2R,5S)-5-(chloromethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@H]2CC[C@@H](CCl)O2)c(=O)[nH]1
InChIInChI=1S/C9H11ClN2O3/c10-5-6-1-2-8(15-6)12-4-3-7(13)11-9(12)14/h3-4,6,8H,1-2,5H2,(H,11,13,14)/t6-,8+/m0/s1
InChIKeyPBSLVBJLHDDPPY-POYBYMJQSA-N
XLogP0.45
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.65
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;methanol
CID 178082525
1-[5-(nitrosomethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 144767264
1-[5-(methylaminomethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 170586971
ethane;1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;propane-2,2-diol
CID 163227427
1-[5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;methanol
CID 178082493
methanol;1-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 145071309
1-[(2R,5S)-5-(phosphorosooxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 70849208
2-[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]acetaldehyde;methoxymethane
CID 178082508
1-[(2R,4S)-4-(hydroxymethyl)oxetan-2-yl]pyrimidine-2,4-dione
CID 57243350
1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;5-methyl-1-[(2R,5R)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 70261386
[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-diethoxy-hydroxyphosphanium
CID 172580649
(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylic acid
CID 23268762

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-5-(chloromethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,5S)-5-(chloromethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 23261037) is 1-[(2R,5S)-5-(chloromethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,5S)-5-(chloromethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,5S)-5-(chloromethyl)oxolan-2-yl]pyrimidine-2,4-dione is O=c1ccn([C@H]2CC[C@@H](CCl)O2)c(=O)[nH]1.
What is the InChIKey of 1-[(2R,5S)-5-(chloromethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is PBSLVBJLHDDPPY-POYBYMJQSA-N. The full InChI is InChI=1S/C9H11ClN2O3/c10-5-6-1-2-8(15-6)12-4-3-7(13)11-9(12)14/h3-4,6,8H,1-2,5H2,(H,11,13,14)/t6-,8+/m0/s1.
What are the key properties of 1-[(2R,5S)-5-(chloromethyl)oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,5S)-5-(chloromethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 230.65 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-5-(chloromethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 23261037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).