4-amino-1-[(2R,5S)-3,3-difluoro-5-[(4,4,4-trifluorobutylamino)methyl]oxolan-2-yl]pyrimidin-2-one

C13H17F5N4O2 — CID 162557101

IUPAC4-amino-1-[(2R,5S)-3,3-difluoro-5-[(4,4,4-trifluorobutylamino)methyl]oxolan-2-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2O[C@H](CNCCCC(F)(F)F)CC2(F)F)c(=O)n1
InChIInChI=1S/C13H17F5N4O2/c14-12(15)6-8(7-20-4-1-3-13(16,17)18)24-10(12)22-5-2-9(19)21-11(22)23/h2,5,8,10,20H,1,3-4,6-7H2,(H2,19,21,23)/t8-,10+/m0/s1
InChIKeyORFLINVSSNBYBF-WCBMZHEXSA-N
MW356.30 g/mol
LogP1.68
Rot. Bonds6

About 4-amino-1-[(2R,5S)-3,3-difluoro-5-[(4,4,4-trifluorobutylamino)methyl]oxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,5S)-3,3-difluoro-5-[(4,4,4-trifluorobutylamino)methyl]oxolan-2-yl]pyrimidin-2-one (PubChem CID 162557101) has the molecular formula C13H17F5N4O2 and a molecular weight of 356.30 g/mol. Its IUPAC name is 4-amino-1-[(2R,5S)-3,3-difluoro-5-[(4,4,4-trifluorobutylamino)methyl]oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,5S)-3,3-difluoro-5-[(4,4,4-trifluorobutylamino)methyl]oxolan-2-yl]pyrimidin-2-one
PubChem CID162557101
Molecular FormulaC13H17F5N4O2
Molecular Weight356.30 g/mol
Exact Mass356.13
IUPAC Name4-amino-1-[(2R,5S)-3,3-difluoro-5-[(4,4,4-trifluorobutylamino)methyl]oxolan-2-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2O[C@H](CNCCCC(F)(F)F)CC2(F)F)c(=O)n1
InChIInChI=1S/C13H17F5N4O2/c14-12(15)6-8(7-20-4-1-3-13(16,17)18)24-10(12)22-5-2-9(19)21-11(22)23/h2,5,8,10,20H,1,3-4,6-7H2,(H2,19,21,23)/t8-,10+/m0/s1
InChIKeyORFLINVSSNBYBF-WCBMZHEXSA-N
XLogP1.68
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[(5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 134312316
4-amino-1-[3,3-difluoro-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 144532425
4-amino-1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;tert-butyl formate;methanol
CID 145274404
4-[2-(dimethylamino)ethylamino]-1-[(2R)-5-[[2-(dimethylamino)ethylamino]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one
CID 162557097
4-amino-1-[(2R)-5-[[3-(aminomethylidene)-4-oxopiperidin-1-yl]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one
CID 162568965
4-amino-1-[3,3-difluoro-5-(1-hydroxypropyl)oxolan-2-yl]pyrimidin-2-one
CID 91356590
[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-dodecoxy-oxophosphanium
CID 153339539
4-amino-1-[(2R,5S)-5-[(7,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one
CID 134313846
4-amino-1-[(2R,5S)-5-[[4-(aminomethylidene)-3-methyliminopiperidin-1-yl]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one
CID 162568973
4-amino-1-[(2S,3S,5R,7R)-6,6-difluoro-2,7-dihydroxy-4-oxaspiro[2.4]heptan-5-yl]pyrimidin-2-one
CID 149183928
4-amino-1-[(2R,5S)-5-[[4-[amino(phenyl)methylidene]-3-methyliminopiperidin-1-yl]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one
CID 154006515
4-amino-1-[(2R,4R,5R)-5-[(cyclohexylmethylamino)methyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 58364615

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,5S)-3,3-difluoro-5-[(4,4,4-trifluorobutylamino)methyl]oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,5S)-3,3-difluoro-5-[(4,4,4-trifluorobutylamino)methyl]oxolan-2-yl]pyrimidin-2-one (CID 162557101) is 4-amino-1-[(2R,5S)-3,3-difluoro-5-[(4,4,4-trifluorobutylamino)methyl]oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,5S)-3,3-difluoro-5-[(4,4,4-trifluorobutylamino)methyl]oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,5S)-3,3-difluoro-5-[(4,4,4-trifluorobutylamino)methyl]oxolan-2-yl]pyrimidin-2-one is Nc1ccn([C@@H]2O[C@H](CNCCCC(F)(F)F)CC2(F)F)c(=O)n1.
What is the InChIKey of 4-amino-1-[(2R,5S)-3,3-difluoro-5-[(4,4,4-trifluorobutylamino)methyl]oxolan-2-yl]pyrimidin-2-one?
The InChIKey is ORFLINVSSNBYBF-WCBMZHEXSA-N. The full InChI is InChI=1S/C13H17F5N4O2/c14-12(15)6-8(7-20-4-1-3-13(16,17)18)24-10(12)22-5-2-9(19)21-11(22)23/h2,5,8,10,20H,1,3-4,6-7H2,(H2,19,21,23)/t8-,10+/m0/s1.
What are the key properties of 4-amino-1-[(2R,5S)-3,3-difluoro-5-[(4,4,4-trifluorobutylamino)methyl]oxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,5S)-3,3-difluoro-5-[(4,4,4-trifluorobutylamino)methyl]oxolan-2-yl]pyrimidin-2-one has a molecular weight of 356.30 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,5S)-3,3-difluoro-5-[(4,4,4-trifluorobutylamino)methyl]oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 162557101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).