4-amino-1-[(2R,5S)-5-(chloromethyl)oxolan-2-yl]pyrimidin-2-one

C9H12ClN3O2 — CID 23261046

IUPAC4-amino-1-[(2R,5S)-5-(chloromethyl)oxolan-2-yl]pyrimidin-2-one
SMILESNc1ccn([C@H]2CC[C@@H](CCl)O2)c(=O)n1
InChIInChI=1S/C9H12ClN3O2/c10-5-6-1-2-8(15-6)13-4-3-7(11)12-9(13)14/h3-4,6,8H,1-2,5H2,(H2,11,12,14)/t6-,8+/m0/s1
InChIKeyILYPBAWVGDMVBD-POYBYMJQSA-N
MW229.67 g/mol
LogP0.74
Rot. Bonds2

About 4-amino-1-[(2R,5S)-5-(chloromethyl)oxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,5S)-5-(chloromethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 23261046) has the molecular formula C9H12ClN3O2 and a molecular weight of 229.67 g/mol. Its IUPAC name is 4-amino-1-[(2R,5S)-5-(chloromethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,5S)-5-(chloromethyl)oxolan-2-yl]pyrimidin-2-one
PubChem CID23261046
Molecular FormulaC9H12ClN3O2
Molecular Weight229.67 g/mol
Exact Mass229.06
IUPAC Name4-amino-1-[(2R,5S)-5-(chloromethyl)oxolan-2-yl]pyrimidin-2-one
SMILESNc1ccn([C@H]2CC[C@@H](CCl)O2)c(=O)n1
InChIInChI=1S/C9H12ClN3O2/c10-5-6-1-2-8(15-6)13-4-3-7(11)12-9(13)14/h3-4,6,8H,1-2,5H2,(H2,11,12,14)/t6-,8+/m0/s1
InChIKeyILYPBAWVGDMVBD-POYBYMJQSA-N
XLogP0.74
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.67
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;methanol
CID 142192944
4-amino-1-[(2R,5S)-5-(iodomethyl)oxolan-2-yl]pyrimidin-2-one
CID 124518306
4-amino-1-[5-(nitrosomethyl)oxolan-2-yl]pyrimidin-2-one
CID 142117937
4-amino-1-[(2R,5S)-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidin-2-one
CID 166811766
4-amino-1-[(2R)-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 174252906
4-amino-1-[(2R,5S)-5-(phenoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 70382786
[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl methyl hydrogen phosphate
CID 130458181
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]oxymethylphosphonic acid
CID 24763733
[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate;azane
CID 51051540
N-[[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl]pyridine-4-carboxamide
CID 135248281
[[(2S)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 129117968
[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 90708490

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,5S)-5-(chloromethyl)oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,5S)-5-(chloromethyl)oxolan-2-yl]pyrimidin-2-one (CID 23261046) is 4-amino-1-[(2R,5S)-5-(chloromethyl)oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,5S)-5-(chloromethyl)oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,5S)-5-(chloromethyl)oxolan-2-yl]pyrimidin-2-one is Nc1ccn([C@H]2CC[C@@H](CCl)O2)c(=O)n1.
What is the InChIKey of 4-amino-1-[(2R,5S)-5-(chloromethyl)oxolan-2-yl]pyrimidin-2-one?
The InChIKey is ILYPBAWVGDMVBD-POYBYMJQSA-N. The full InChI is InChI=1S/C9H12ClN3O2/c10-5-6-1-2-8(15-6)13-4-3-7(11)12-9(13)14/h3-4,6,8H,1-2,5H2,(H2,11,12,14)/t6-,8+/m0/s1.
What are the key properties of 4-amino-1-[(2R,5S)-5-(chloromethyl)oxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,5S)-5-(chloromethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 229.67 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,5S)-5-(chloromethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 23261046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).