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

C14H22FN3O3 — CID 66741332

IUPAC4-amino-5-fluoro-1-[(2R,5S)-5-(pentoxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESCCCCCOC[C@@H]1CC[C@H](n2cc(F)c(N)nc2=O)O1
InChIInChI=1S/C14H22FN3O3/c1-2-3-4-7-20-9-10-5-6-12(21-10)18-8-11(15)13(16)17-14(18)19/h8,10,12H,2-7,9H2,1H3,(H2,16,17,19)/t10-,12+/m0/s1
InChIKeyIMUBFOBIYAJAKM-CMPLNLGQSA-N
MW299.35 g/mol
LogP1.85
Rot. Bonds7

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

4-amino-5-fluoro-1-[(2R,5S)-5-(pentoxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 66741332) has the molecular formula C14H22FN3O3 and a molecular weight of 299.35 g/mol. Its IUPAC name is 4-amino-5-fluoro-1-[(2R,5S)-5-(pentoxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-5-fluoro-1-[(2R,5S)-5-(pentoxymethyl)oxolan-2-yl]pyrimidin-2-one
PubChem CID66741332
Molecular FormulaC14H22FN3O3
Molecular Weight299.35 g/mol
Exact Mass299.16
IUPAC Name4-amino-5-fluoro-1-[(2R,5S)-5-(pentoxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESCCCCCOC[C@@H]1CC[C@H](n2cc(F)c(N)nc2=O)O1
InChIInChI=1S/C14H22FN3O3/c1-2-3-4-7-20-9-10-5-6-12(21-10)18-8-11(15)13(16)17-14(18)19/h8,10,12H,2-7,9H2,1H3,(H2,16,17,19)/t10-,12+/m0/s1
InChIKeyIMUBFOBIYAJAKM-CMPLNLGQSA-N
XLogP1.85
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-fluoro-1-[(2R,5S)-5-(pentoxymethyl)oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-5-fluoro-1-[(2R,5S)-5-(pentoxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 66741332) is 4-amino-5-fluoro-1-[(2R,5S)-5-(pentoxymethyl)oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-5-fluoro-1-[(2R,5S)-5-(pentoxymethyl)oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-5-fluoro-1-[(2R,5S)-5-(pentoxymethyl)oxolan-2-yl]pyrimidin-2-one is CCCCCOC[C@@H]1CC[C@H](n2cc(F)c(N)nc2=O)O1.
What is the InChIKey of 4-amino-5-fluoro-1-[(2R,5S)-5-(pentoxymethyl)oxolan-2-yl]pyrimidin-2-one?
The InChIKey is IMUBFOBIYAJAKM-CMPLNLGQSA-N. The full InChI is InChI=1S/C14H22FN3O3/c1-2-3-4-7-20-9-10-5-6-12(21-10)18-8-11(15)13(16)17-14(18)19/h8,10,12H,2-7,9H2,1H3,(H2,16,17,19)/t10-,12+/m0/s1.
What are the key properties of 4-amino-5-fluoro-1-[(2R,5S)-5-(pentoxymethyl)oxolan-2-yl]pyrimidin-2-one?
4-amino-5-fluoro-1-[(2R,5S)-5-(pentoxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 299.35 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-fluoro-1-[(2R,5S)-5-(pentoxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 66741332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).