4-amino-1-[4-(fluoromethylidene)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one

C11H11F4N3O4 — CID 72638331

IUPAC4-amino-1-[4-(fluoromethylidene)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one
SMILESNc1nc(=O)n(C2OC(CO)C(=CF)C2O)cc1C(F)(F)F
InChIInChI=1S/C11H11F4N3O4/c12-1-4-6(3-19)22-9(7(4)20)18-2-5(11(13,14)15)8(16)17-10(18)21/h1-2,6-7,9,19-20H,3H2,(H2,16,17,21)
InChIKeyAILMEOISSXAFQU-UHFFFAOYSA-N
MW325.22 g/mol
LogP-0.05
Rot. Bonds2

About 4-amino-1-[4-(fluoromethylidene)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one

4-amino-1-[4-(fluoromethylidene)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one (PubChem CID 72638331) has the molecular formula C11H11F4N3O4 and a molecular weight of 325.22 g/mol. Its IUPAC name is 4-amino-1-[4-(fluoromethylidene)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[4-(fluoromethylidene)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one
PubChem CID72638331
Molecular FormulaC11H11F4N3O4
Molecular Weight325.22 g/mol
Exact Mass325.07
IUPAC Name4-amino-1-[4-(fluoromethylidene)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one
SMILESNc1nc(=O)n(C2OC(CO)C(=CF)C2O)cc1C(F)(F)F
InChIInChI=1S/C11H11F4N3O4/c12-1-4-6(3-19)22-9(7(4)20)18-2-5(11(13,14)15)8(16)17-10(18)21/h1-2,6-7,9,19-20H,3H2,(H2,16,17,21)
InChIKeyAILMEOISSXAFQU-UHFFFAOYSA-N
XLogP-0.05
TPSA110.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.22
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one
CID 140676567
4-amino-5-ethenyl-1-[3-fluoro-4-(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 72638358
4-amino-1-[(2R,3S,4R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one
CID 129128492
4,5-diamino-1-[3-(fluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 72638315
[[(2R,4S,5R)-5-[4-amino-2-oxo-5-(trifluoromethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
CID 118152295
4,5-diamino-1-[3,4-bis(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 72638305
4-amino-5-ethynyl-1-[3-(fluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 72638295
4-amino-5-[(E)-but-2-enyl]-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 70562905
4-amino-1-[(2R,3Z,5R)-3-(fluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 57461739
4-amino-1-[4-fluoro-3-(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 72638365
4-amino-1-[(2R,3R,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 57309584
4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4,4,4-trifluorobutyl)pyrimidin-2-one
CID 57319292

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-(fluoromethylidene)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one?
The IUPAC name of 4-amino-1-[4-(fluoromethylidene)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one (CID 72638331) is 4-amino-1-[4-(fluoromethylidene)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[4-(fluoromethylidene)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[4-(fluoromethylidene)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one is Nc1nc(=O)n(C2OC(CO)C(=CF)C2O)cc1C(F)(F)F.
What is the InChIKey of 4-amino-1-[4-(fluoromethylidene)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one?
The InChIKey is AILMEOISSXAFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F4N3O4/c12-1-4-6(3-19)22-9(7(4)20)18-2-5(11(13,14)15)8(16)17-10(18)21/h1-2,6-7,9,19-20H,3H2,(H2,16,17,21).
What are the key properties of 4-amino-1-[4-(fluoromethylidene)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one?
4-amino-1-[4-(fluoromethylidene)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one has a molecular weight of 325.22 g/mol, XLogP of -0.05, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[4-(fluoromethylidene)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one is sourced from PubChem (CID 72638331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).