4-amino-1-[(2R,4S,5R)-5-(chloromethyl)-5-ethyl-4-methyloxolan-2-yl]-5-methylpyrimidin-2-one

C13H20ClN3O2 — CID 174114270

IUPAC4-amino-1-[(2R,4S,5R)-5-(chloromethyl)-5-ethyl-4-methyloxolan-2-yl]-5-methylpyrimidin-2-one
SMILESCC[C@@]1(CCl)O[C@@H](n2cc(C)c(N)nc2=O)C[C@@H]1C
InChIInChI=1S/C13H20ClN3O2/c1-4-13(7-14)9(3)5-10(19-13)17-6-8(2)11(15)16-12(17)18/h6,9-10H,4-5,7H2,1-3H3,(H2,15,16,18)/t9-,10+,13-/m0/s1
InChIKeyLTKQVISMSZXFOG-CWSCBRNRSA-N
MW285.78 g/mol
LogP2.08
Rot. Bonds3

About 4-amino-1-[(2R,4S,5R)-5-(chloromethyl)-5-ethyl-4-methyloxolan-2-yl]-5-methylpyrimidin-2-one

4-amino-1-[(2R,4S,5R)-5-(chloromethyl)-5-ethyl-4-methyloxolan-2-yl]-5-methylpyrimidin-2-one (PubChem CID 174114270) has the molecular formula C13H20ClN3O2 and a molecular weight of 285.78 g/mol. Its IUPAC name is 4-amino-1-[(2R,4S,5R)-5-(chloromethyl)-5-ethyl-4-methyloxolan-2-yl]-5-methylpyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,4S,5R)-5-(chloromethyl)-5-ethyl-4-methyloxolan-2-yl]-5-methylpyrimidin-2-one
PubChem CID174114270
Molecular FormulaC13H20ClN3O2
Molecular Weight285.78 g/mol
Exact Mass285.12
IUPAC Name4-amino-1-[(2R,4S,5R)-5-(chloromethyl)-5-ethyl-4-methyloxolan-2-yl]-5-methylpyrimidin-2-one
SMILESCC[C@@]1(CCl)O[C@@H](n2cc(C)c(N)nc2=O)C[C@@H]1C
InChIInChI=1S/C13H20ClN3O2/c1-4-13(7-14)9(3)5-10(19-13)17-6-8(2)11(15)16-12(17)18/h6,9-10H,4-5,7H2,1-3H3,(H2,15,16,18)/t9-,10+,13-/m0/s1
InChIKeyLTKQVISMSZXFOG-CWSCBRNRSA-N
XLogP2.08
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,4S,5R)-5-(chloromethyl)-5-ethyl-4-methyloxolan-2-yl]-5-methylpyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,4S,5R)-5-(chloromethyl)-5-ethyl-4-methyloxolan-2-yl]-5-methylpyrimidin-2-one (CID 174114270) is 4-amino-1-[(2R,4S,5R)-5-(chloromethyl)-5-ethyl-4-methyloxolan-2-yl]-5-methylpyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,4S,5R)-5-(chloromethyl)-5-ethyl-4-methyloxolan-2-yl]-5-methylpyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,4S,5R)-5-(chloromethyl)-5-ethyl-4-methyloxolan-2-yl]-5-methylpyrimidin-2-one is CC[C@@]1(CCl)O[C@@H](n2cc(C)c(N)nc2=O)C[C@@H]1C.
What is the InChIKey of 4-amino-1-[(2R,4S,5R)-5-(chloromethyl)-5-ethyl-4-methyloxolan-2-yl]-5-methylpyrimidin-2-one?
The InChIKey is LTKQVISMSZXFOG-CWSCBRNRSA-N. The full InChI is InChI=1S/C13H20ClN3O2/c1-4-13(7-14)9(3)5-10(19-13)17-6-8(2)11(15)16-12(17)18/h6,9-10H,4-5,7H2,1-3H3,(H2,15,16,18)/t9-,10+,13-/m0/s1.
What are the key properties of 4-amino-1-[(2R,4S,5R)-5-(chloromethyl)-5-ethyl-4-methyloxolan-2-yl]-5-methylpyrimidin-2-one?
4-amino-1-[(2R,4S,5R)-5-(chloromethyl)-5-ethyl-4-methyloxolan-2-yl]-5-methylpyrimidin-2-one has a molecular weight of 285.78 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,4S,5R)-5-(chloromethyl)-5-ethyl-4-methyloxolan-2-yl]-5-methylpyrimidin-2-one is sourced from PubChem (CID 174114270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).