4-amino-1-[(2R,3R,4S)-3-(fluoromethyl)-4-(hydroxymethyl)oxetan-2-yl]pyrimidin-2-one

C9H12FN3O3 — CID 22869389

IUPAC4-amino-1-[(2R,3R,4S)-3-(fluoromethyl)-4-(hydroxymethyl)oxetan-2-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2O[C@H](CO)[C@H]2CF)c(=O)n1
InChIInChI=1S/C9H12FN3O3/c10-3-5-6(4-14)16-8(5)13-2-1-7(11)12-9(13)15/h1-2,5-6,8,14H,3-4H2,(H2,11,12,15)/t5-,6-,8-/m1/s1
InChIKeyDGHOBQQCFDFHCV-ATRFCDNQSA-N
MW229.21 g/mol
LogP-0.70
Rot. Bonds3

About 4-amino-1-[(2R,3R,4S)-3-(fluoromethyl)-4-(hydroxymethyl)oxetan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,3R,4S)-3-(fluoromethyl)-4-(hydroxymethyl)oxetan-2-yl]pyrimidin-2-one (PubChem CID 22869389) has the molecular formula C9H12FN3O3 and a molecular weight of 229.21 g/mol. Its IUPAC name is 4-amino-1-[(2R,3R,4S)-3-(fluoromethyl)-4-(hydroxymethyl)oxetan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3R,4S)-3-(fluoromethyl)-4-(hydroxymethyl)oxetan-2-yl]pyrimidin-2-one
PubChem CID22869389
Molecular FormulaC9H12FN3O3
Molecular Weight229.21 g/mol
Exact Mass229.09
IUPAC Name4-amino-1-[(2R,3R,4S)-3-(fluoromethyl)-4-(hydroxymethyl)oxetan-2-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2O[C@H](CO)[C@H]2CF)c(=O)n1
InChIInChI=1S/C9H12FN3O3/c10-3-5-6(4-14)16-8(5)13-2-1-7(11)12-9(13)15/h1-2,5-6,8,14H,3-4H2,(H2,11,12,15)/t5-,6-,8-/m1/s1
InChIKeyDGHOBQQCFDFHCV-ATRFCDNQSA-N
XLogP-0.70
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.21
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3R,4S)-3-(fluoromethyl)-4-(hydroxymethyl)oxetan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3R,4S)-3-(fluoromethyl)-4-(hydroxymethyl)oxetan-2-yl]pyrimidin-2-one (CID 22869389) is 4-amino-1-[(2R,3R,4S)-3-(fluoromethyl)-4-(hydroxymethyl)oxetan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3R,4S)-3-(fluoromethyl)-4-(hydroxymethyl)oxetan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3R,4S)-3-(fluoromethyl)-4-(hydroxymethyl)oxetan-2-yl]pyrimidin-2-one is Nc1ccn([C@@H]2O[C@H](CO)[C@H]2CF)c(=O)n1.
What is the InChIKey of 4-amino-1-[(2R,3R,4S)-3-(fluoromethyl)-4-(hydroxymethyl)oxetan-2-yl]pyrimidin-2-one?
The InChIKey is DGHOBQQCFDFHCV-ATRFCDNQSA-N. The full InChI is InChI=1S/C9H12FN3O3/c10-3-5-6(4-14)16-8(5)13-2-1-7(11)12-9(13)15/h1-2,5-6,8,14H,3-4H2,(H2,11,12,15)/t5-,6-,8-/m1/s1.
What are the key properties of 4-amino-1-[(2R,3R,4S)-3-(fluoromethyl)-4-(hydroxymethyl)oxetan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,3R,4S)-3-(fluoromethyl)-4-(hydroxymethyl)oxetan-2-yl]pyrimidin-2-one has a molecular weight of 229.21 g/mol, XLogP of -0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3R,4S)-3-(fluoromethyl)-4-(hydroxymethyl)oxetan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 22869389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).