4-amino-1-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one

C17H27ClF3N3O3Si — CID 174151089

IUPAC4-amino-1-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one
SMILESCC(C)(C)[Si](C)(C)OC[C@]1(CCl)CC[C@H](n2cc(C(F)(F)F)c(N)nc2=O)O1
InChIInChI=1S/C17H27ClF3N3O3Si/c1-15(2,3)28(4,5)26-10-16(9-18)7-6-12(27-16)24-8-11(17(19,20)21)13(22)23-14(24)25/h8,12H,6-7,9-10H2,1-5H3,(H2,22,23,25)/t12-,16-/m1/s1
InChIKeyOUBSGVARVILVRB-MLGOLLRUSA-N
MW441.95 g/mol
LogP4.15
Rot. Bonds5

About 4-amino-1-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one

4-amino-1-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one (PubChem CID 174151089) has the molecular formula C17H27ClF3N3O3Si and a molecular weight of 441.95 g/mol. Its IUPAC name is 4-amino-1-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one
PubChem CID174151089
Molecular FormulaC17H27ClF3N3O3Si
Molecular Weight441.95 g/mol
Exact Mass441.15
IUPAC Name4-amino-1-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one
SMILESCC(C)(C)[Si](C)(C)OC[C@]1(CCl)CC[C@H](n2cc(C(F)(F)F)c(N)nc2=O)O1
InChIInChI=1S/C17H27ClF3N3O3Si/c1-15(2,3)28(4,5)26-10-16(9-18)7-6-12(27-16)24-8-11(17(19,20)21)13(22)23-14(24)25/h8,12H,6-7,9-10H2,1-5H3,(H2,22,23,25)/t12-,16-/m1/s1
InChIKeyOUBSGVARVILVRB-MLGOLLRUSA-N
XLogP4.15
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.95
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one (CID 174151089) is 4-amino-1-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one is CC(C)(C)[Si](C)(C)OC[C@]1(CCl)CC[C@H](n2cc(C(F)(F)F)c(N)nc2=O)O1.
What is the InChIKey of 4-amino-1-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one?
The InChIKey is OUBSGVARVILVRB-MLGOLLRUSA-N. The full InChI is InChI=1S/C17H27ClF3N3O3Si/c1-15(2,3)28(4,5)26-10-16(9-18)7-6-12(27-16)24-8-11(17(19,20)21)13(22)23-14(24)25/h8,12H,6-7,9-10H2,1-5H3,(H2,22,23,25)/t12-,16-/m1/s1.
What are the key properties of 4-amino-1-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one?
4-amino-1-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one has a molecular weight of 441.95 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one is sourced from PubChem (CID 174151089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).