2-(chloromethyl)-4-[(2S)-oxolan-2-yl]-1H-pyrimidin-6-one

C9H11ClN2O2 — CID 137119603

IUPAC2-(chloromethyl)-4-[(2S)-oxolan-2-yl]-1H-pyrimidin-6-one
SMILESO=c1cc([C@@H]2CCCO2)nc(CCl)[nH]1
InChIInChI=1S/C9H11ClN2O2/c10-5-8-11-6(4-9(13)12-8)7-2-1-3-14-7/h4,7H,1-3,5H2,(H,11,12,13)/t7-/m0/s1
InChIKeyJHCLDFQFWYJSOS-ZETCQYMHSA-N
MW214.65 g/mol
LogP1.36
Rot. Bonds2

About 2-(chloromethyl)-4-[(2S)-oxolan-2-yl]-1H-pyrimidin-6-one

2-(chloromethyl)-4-[(2S)-oxolan-2-yl]-1H-pyrimidin-6-one (PubChem CID 137119603) has the molecular formula C9H11ClN2O2 and a molecular weight of 214.65 g/mol. Its IUPAC name is 2-(chloromethyl)-4-[(2S)-oxolan-2-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(chloromethyl)-4-[(2S)-oxolan-2-yl]-1H-pyrimidin-6-one
PubChem CID137119603
Molecular FormulaC9H11ClN2O2
Molecular Weight214.65 g/mol
Exact Mass214.05
IUPAC Name2-(chloromethyl)-4-[(2S)-oxolan-2-yl]-1H-pyrimidin-6-one
SMILESO=c1cc([C@@H]2CCCO2)nc(CCl)[nH]1
InChIInChI=1S/C9H11ClN2O2/c10-5-8-11-6(4-9(13)12-8)7-2-1-3-14-7/h4,7H,1-3,5H2,(H,11,12,13)/t7-/m0/s1
InChIKeyJHCLDFQFWYJSOS-ZETCQYMHSA-N
XLogP1.36
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.65
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(hydroxymethyl)-4-(oxolan-2-yl)-1H-pyrimidin-6-one
CID 137191445
4-chloro-2-(chloromethyl)-6-(oxolan-2-yl)pyrimidine
CID 102538380
5-chloro-3-(oxolan-2-yl)-1H-pyridazin-6-one
CID 117105684
2-(chloromethyl)-4-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 136910421
2,6-bis(oxolan-2-yl)pyridine-4-carbonitrile
CID 14024161
2-[2-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]-4-(oxolan-2-yl)-1H-pyrimidin-6-one
CID 135887647
N-(4-methyl-2-oxo-1H-quinolin-6-yl)-2-(oxolan-2-yl)-1,3-thiazole-4-carboxamide
CID 167921664
2-(oxolan-2-yl)-1H-pyrimidin-6-one
CID 65331461
2-(chloromethyl)-4-(4-chlorophenyl)-1H-pyrimidin-6-one
CID 137119595
2-(chloromethyl)-4-(4-methylphenyl)-1H-pyrimidin-6-one
CID 137119592
4-(chloromethyl)-2-(oxolan-3-ylmethyl)-1H-pyrimidin-6-one
CID 136886289
4-cyclopentyl-2-(oxan-3-yl)-1H-pyrimidin-6-one
CID 136964441

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-[(2S)-oxolan-2-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-(chloromethyl)-4-[(2S)-oxolan-2-yl]-1H-pyrimidin-6-one (CID 137119603) is 2-(chloromethyl)-4-[(2S)-oxolan-2-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(chloromethyl)-4-[(2S)-oxolan-2-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-(chloromethyl)-4-[(2S)-oxolan-2-yl]-1H-pyrimidin-6-one is O=c1cc([C@@H]2CCCO2)nc(CCl)[nH]1.
What is the InChIKey of 2-(chloromethyl)-4-[(2S)-oxolan-2-yl]-1H-pyrimidin-6-one?
The InChIKey is JHCLDFQFWYJSOS-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H11ClN2O2/c10-5-8-11-6(4-9(13)12-8)7-2-1-3-14-7/h4,7H,1-3,5H2,(H,11,12,13)/t7-/m0/s1.
What are the key properties of 2-(chloromethyl)-4-[(2S)-oxolan-2-yl]-1H-pyrimidin-6-one?
2-(chloromethyl)-4-[(2S)-oxolan-2-yl]-1H-pyrimidin-6-one has a molecular weight of 214.65 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-[(2S)-oxolan-2-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137119603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).