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

C11H11N3O3 — CID 114580976

IUPAC5-amino-4-[3-(hydroxymethyl)phenoxy]-1H-pyrimidin-6-one
SMILESNc1c(Oc2cccc(CO)c2)nc[nH]c1=O
InChIInChI=1S/C11H11N3O3/c12-9-10(16)13-6-14-11(9)17-8-3-1-2-7(4-8)5-15/h1-4,6,15H,5,12H2,(H,13,14,16)
InChIKeyFKGIONWCPQVKJP-UHFFFAOYSA-N
MW233.23 g/mol
LogP0.64
Rot. Bonds3

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

5-amino-4-[3-(hydroxymethyl)phenoxy]-1H-pyrimidin-6-one (PubChem CID 114580976) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is 5-amino-4-[3-(hydroxymethyl)phenoxy]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-amino-4-[3-(hydroxymethyl)phenoxy]-1H-pyrimidin-6-one
PubChem CID114580976
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name5-amino-4-[3-(hydroxymethyl)phenoxy]-1H-pyrimidin-6-one
SMILESNc1c(Oc2cccc(CO)c2)nc[nH]c1=O
InChIInChI=1S/C11H11N3O3/c12-9-10(16)13-6-14-11(9)17-8-3-1-2-7(4-8)5-15/h1-4,6,15H,5,12H2,(H,13,14,16)
InChIKeyFKGIONWCPQVKJP-UHFFFAOYSA-N
XLogP0.64
TPSA101.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[3-(hydroxymethyl)phenoxy]-1H-pyrimidin-6-one?
The IUPAC name of 5-amino-4-[3-(hydroxymethyl)phenoxy]-1H-pyrimidin-6-one (CID 114580976) is 5-amino-4-[3-(hydroxymethyl)phenoxy]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-amino-4-[3-(hydroxymethyl)phenoxy]-1H-pyrimidin-6-one?
The canonical SMILES for 5-amino-4-[3-(hydroxymethyl)phenoxy]-1H-pyrimidin-6-one is Nc1c(Oc2cccc(CO)c2)nc[nH]c1=O.
What is the InChIKey of 5-amino-4-[3-(hydroxymethyl)phenoxy]-1H-pyrimidin-6-one?
The InChIKey is FKGIONWCPQVKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c12-9-10(16)13-6-14-11(9)17-8-3-1-2-7(4-8)5-15/h1-4,6,15H,5,12H2,(H,13,14,16).
What are the key properties of 5-amino-4-[3-(hydroxymethyl)phenoxy]-1H-pyrimidin-6-one?
5-amino-4-[3-(hydroxymethyl)phenoxy]-1H-pyrimidin-6-one has a molecular weight of 233.23 g/mol, XLogP of 0.64, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[3-(hydroxymethyl)phenoxy]-1H-pyrimidin-6-one is sourced from PubChem (CID 114580976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).