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

C16H15F2N3O4 — CID 69103791

IUPAC4-amino-5-fluoro-1-[(2S,5S)-2-(2-fluorobenzoyl)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESNc1nc(=O)n([C@@]2(C(=O)c3ccccc3F)CC[C@@H](CO)O2)cc1F
InChIInChI=1S/C16H15F2N3O4/c17-11-4-2-1-3-10(11)13(23)16(6-5-9(8-22)25-16)21-7-12(18)14(19)20-15(21)24/h1-4,7,9,22H,5-6,8H2,(H2,19,20,24)/t9-,16-/m0/s1
InChIKeyDGMYYQPMCBPIMM-FVMDXXJSSA-N
MW351.31 g/mol
LogP0.81
Rot. Bonds4

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

4-amino-5-fluoro-1-[(2S,5S)-2-(2-fluorobenzoyl)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 69103791) has the molecular formula C16H15F2N3O4 and a molecular weight of 351.31 g/mol. Its IUPAC name is 4-amino-5-fluoro-1-[(2S,5S)-2-(2-fluorobenzoyl)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-5-fluoro-1-[(2S,5S)-2-(2-fluorobenzoyl)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
PubChem CID69103791
Molecular FormulaC16H15F2N3O4
Molecular Weight351.31 g/mol
Exact Mass351.10
IUPAC Name4-amino-5-fluoro-1-[(2S,5S)-2-(2-fluorobenzoyl)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESNc1nc(=O)n([C@@]2(C(=O)c3ccccc3F)CC[C@@H](CO)O2)cc1F
InChIInChI=1S/C16H15F2N3O4/c17-11-4-2-1-3-10(11)13(23)16(6-5-9(8-22)25-16)21-7-12(18)14(19)20-15(21)24/h1-4,7,9,22H,5-6,8H2,(H2,19,20,24)/t9-,16-/m0/s1
InChIKeyDGMYYQPMCBPIMM-FVMDXXJSSA-N
XLogP0.81
TPSA107.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-fluoro-1-[(2S,5S)-2-(2-fluorobenzoyl)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-5-fluoro-1-[(2S,5S)-2-(2-fluorobenzoyl)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 69103791) is 4-amino-5-fluoro-1-[(2S,5S)-2-(2-fluorobenzoyl)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-5-fluoro-1-[(2S,5S)-2-(2-fluorobenzoyl)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-5-fluoro-1-[(2S,5S)-2-(2-fluorobenzoyl)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is Nc1nc(=O)n([C@@]2(C(=O)c3ccccc3F)CC[C@@H](CO)O2)cc1F.
What is the InChIKey of 4-amino-5-fluoro-1-[(2S,5S)-2-(2-fluorobenzoyl)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The InChIKey is DGMYYQPMCBPIMM-FVMDXXJSSA-N. The full InChI is InChI=1S/C16H15F2N3O4/c17-11-4-2-1-3-10(11)13(23)16(6-5-9(8-22)25-16)21-7-12(18)14(19)20-15(21)24/h1-4,7,9,22H,5-6,8H2,(H2,19,20,24)/t9-,16-/m0/s1.
What are the key properties of 4-amino-5-fluoro-1-[(2S,5S)-2-(2-fluorobenzoyl)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
4-amino-5-fluoro-1-[(2S,5S)-2-(2-fluorobenzoyl)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 351.31 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-fluoro-1-[(2S,5S)-2-(2-fluorobenzoyl)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 69103791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).