5-amino-4-[4-fluoro-3-(hydroxymethyl)phenoxy]-1H-pyrimidin-6-one

C11H10FN3O3 — CID 146290899

IUPAC5-amino-4-[4-fluoro-3-(hydroxymethyl)phenoxy]-1H-pyrimidin-6-one
SMILESNc1c(Oc2ccc(F)c(CO)c2)nc[nH]c1=O
InChIInChI=1S/C11H10FN3O3/c12-8-2-1-7(3-6(8)4-16)18-11-9(13)10(17)14-5-15-11/h1-3,5,16H,4,13H2,(H,14,15,17)
InChIKeyQABZGKGYZAFQBC-UHFFFAOYSA-N
MW251.22 g/mol
LogP0.78
Rot. Bonds3

About 5-amino-4-[4-fluoro-3-(hydroxymethyl)phenoxy]-1H-pyrimidin-6-one

5-amino-4-[4-fluoro-3-(hydroxymethyl)phenoxy]-1H-pyrimidin-6-one (PubChem CID 146290899) has the molecular formula C11H10FN3O3 and a molecular weight of 251.22 g/mol. Its IUPAC name is 5-amino-4-[4-fluoro-3-(hydroxymethyl)phenoxy]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-amino-4-[4-fluoro-3-(hydroxymethyl)phenoxy]-1H-pyrimidin-6-one
PubChem CID146290899
Molecular FormulaC11H10FN3O3
Molecular Weight251.22 g/mol
Exact Mass251.07
IUPAC Name5-amino-4-[4-fluoro-3-(hydroxymethyl)phenoxy]-1H-pyrimidin-6-one
SMILESNc1c(Oc2ccc(F)c(CO)c2)nc[nH]c1=O
InChIInChI=1S/C11H10FN3O3/c12-8-2-1-7(3-6(8)4-16)18-11-9(13)10(17)14-5-15-11/h1-3,5,16H,4,13H2,(H,14,15,17)
InChIKeyQABZGKGYZAFQBC-UHFFFAOYSA-N
XLogP0.78
TPSA101.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.22
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[4-fluoro-3-(hydroxymethyl)phenoxy]-1H-pyrimidin-6-one?
The IUPAC name of 5-amino-4-[4-fluoro-3-(hydroxymethyl)phenoxy]-1H-pyrimidin-6-one (CID 146290899) is 5-amino-4-[4-fluoro-3-(hydroxymethyl)phenoxy]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-amino-4-[4-fluoro-3-(hydroxymethyl)phenoxy]-1H-pyrimidin-6-one?
The canonical SMILES for 5-amino-4-[4-fluoro-3-(hydroxymethyl)phenoxy]-1H-pyrimidin-6-one is Nc1c(Oc2ccc(F)c(CO)c2)nc[nH]c1=O.
What is the InChIKey of 5-amino-4-[4-fluoro-3-(hydroxymethyl)phenoxy]-1H-pyrimidin-6-one?
The InChIKey is QABZGKGYZAFQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O3/c12-8-2-1-7(3-6(8)4-16)18-11-9(13)10(17)14-5-15-11/h1-3,5,16H,4,13H2,(H,14,15,17).
What are the key properties of 5-amino-4-[4-fluoro-3-(hydroxymethyl)phenoxy]-1H-pyrimidin-6-one?
5-amino-4-[4-fluoro-3-(hydroxymethyl)phenoxy]-1H-pyrimidin-6-one has a molecular weight of 251.22 g/mol, XLogP of 0.78, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[4-fluoro-3-(hydroxymethyl)phenoxy]-1H-pyrimidin-6-one is sourced from PubChem (CID 146290899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).