4-amino-1-[(2R,3R,4S,5S)-5-ethyl-3,5-difluoro-3,4-dimethyloxolan-2-yl]pyrimidin-2-one

C12H17F2N3O2 — CID 90251491

IUPAC4-amino-1-[(2R,3R,4S,5S)-5-ethyl-3,5-difluoro-3,4-dimethyloxolan-2-yl]pyrimidin-2-one
SMILESCC[C@@]1(F)O[C@@H](n2ccc(N)nc2=O)[C@](C)(F)[C@@H]1C
InChIInChI=1S/C12H17F2N3O2/c1-4-12(14)7(2)11(3,13)9(19-12)17-6-5-8(15)16-10(17)18/h5-7,9H,4H2,1-3H3,(H2,15,16,18)/t7-,9+,11+,12+/m0/s1
InChIKeySUXXHIFSHOJDRH-ZPKWADRFSA-N
MW273.28 g/mol
LogP1.79
Rot. Bonds2

About 4-amino-1-[(2R,3R,4S,5S)-5-ethyl-3,5-difluoro-3,4-dimethyloxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,3R,4S,5S)-5-ethyl-3,5-difluoro-3,4-dimethyloxolan-2-yl]pyrimidin-2-one (PubChem CID 90251491) has the molecular formula C12H17F2N3O2 and a molecular weight of 273.28 g/mol. Its IUPAC name is 4-amino-1-[(2R,3R,4S,5S)-5-ethyl-3,5-difluoro-3,4-dimethyloxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3R,4S,5S)-5-ethyl-3,5-difluoro-3,4-dimethyloxolan-2-yl]pyrimidin-2-one
PubChem CID90251491
Molecular FormulaC12H17F2N3O2
Molecular Weight273.28 g/mol
Exact Mass273.13
IUPAC Name4-amino-1-[(2R,3R,4S,5S)-5-ethyl-3,5-difluoro-3,4-dimethyloxolan-2-yl]pyrimidin-2-one
SMILESCC[C@@]1(F)O[C@@H](n2ccc(N)nc2=O)[C@](C)(F)[C@@H]1C
InChIInChI=1S/C12H17F2N3O2/c1-4-12(14)7(2)11(3,13)9(19-12)17-6-5-8(15)16-10(17)18/h5-7,9H,4H2,1-3H3,(H2,15,16,18)/t7-,9+,11+,12+/m0/s1
InChIKeySUXXHIFSHOJDRH-ZPKWADRFSA-N
XLogP1.79
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3R,4S,5S)-5-ethyl-3,5-difluoro-3,4-dimethyloxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3R,4S,5S)-5-ethyl-3,5-difluoro-3,4-dimethyloxolan-2-yl]pyrimidin-2-one (CID 90251491) is 4-amino-1-[(2R,3R,4S,5S)-5-ethyl-3,5-difluoro-3,4-dimethyloxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3R,4S,5S)-5-ethyl-3,5-difluoro-3,4-dimethyloxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3R,4S,5S)-5-ethyl-3,5-difluoro-3,4-dimethyloxolan-2-yl]pyrimidin-2-one is CC[C@@]1(F)O[C@@H](n2ccc(N)nc2=O)[C@](C)(F)[C@@H]1C.
What is the InChIKey of 4-amino-1-[(2R,3R,4S,5S)-5-ethyl-3,5-difluoro-3,4-dimethyloxolan-2-yl]pyrimidin-2-one?
The InChIKey is SUXXHIFSHOJDRH-ZPKWADRFSA-N. The full InChI is InChI=1S/C12H17F2N3O2/c1-4-12(14)7(2)11(3,13)9(19-12)17-6-5-8(15)16-10(17)18/h5-7,9H,4H2,1-3H3,(H2,15,16,18)/t7-,9+,11+,12+/m0/s1.
What are the key properties of 4-amino-1-[(2R,3R,4S,5S)-5-ethyl-3,5-difluoro-3,4-dimethyloxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,3R,4S,5S)-5-ethyl-3,5-difluoro-3,4-dimethyloxolan-2-yl]pyrimidin-2-one has a molecular weight of 273.28 g/mol, XLogP of 1.79, 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,3R,4S,5S)-5-ethyl-3,5-difluoro-3,4-dimethyloxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 90251491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).