2-(2-aminoethyl)-5-(4-fluorophenyl)-4-hydroxy-1H-pyrimidin-6-one

C12H12FN3O2 — CID 79442431

IUPAC2-(2-aminoethyl)-5-(4-fluorophenyl)-4-hydroxy-1H-pyrimidin-6-one
SMILESNCCc1nc(O)c(-c2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C12H12FN3O2/c13-8-3-1-7(2-4-8)10-11(17)15-9(5-6-14)16-12(10)18/h1-4H,5-6,14H2,(H2,15,16,17,18)
InChIKeyFRHRNKIAYJOGAL-UHFFFAOYSA-N
MW249.25 g/mol
LogP0.78
Rot. Bonds3

About 2-(2-aminoethyl)-5-(4-fluorophenyl)-4-hydroxy-1H-pyrimidin-6-one

2-(2-aminoethyl)-5-(4-fluorophenyl)-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 79442431) has the molecular formula C12H12FN3O2 and a molecular weight of 249.25 g/mol. Its IUPAC name is 2-(2-aminoethyl)-5-(4-fluorophenyl)-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(2-aminoethyl)-5-(4-fluorophenyl)-4-hydroxy-1H-pyrimidin-6-one
PubChem CID79442431
Molecular FormulaC12H12FN3O2
Molecular Weight249.25 g/mol
Exact Mass249.09
IUPAC Name2-(2-aminoethyl)-5-(4-fluorophenyl)-4-hydroxy-1H-pyrimidin-6-one
SMILESNCCc1nc(O)c(-c2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C12H12FN3O2/c13-8-3-1-7(2-4-8)10-11(17)15-9(5-6-14)16-12(10)18/h1-4H,5-6,14H2,(H2,15,16,17,18)
InChIKeyFRHRNKIAYJOGAL-UHFFFAOYSA-N
XLogP0.78
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-5-(4-fluorophenyl)-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 2-(2-aminoethyl)-5-(4-fluorophenyl)-4-hydroxy-1H-pyrimidin-6-one (CID 79442431) is 2-(2-aminoethyl)-5-(4-fluorophenyl)-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(2-aminoethyl)-5-(4-fluorophenyl)-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 2-(2-aminoethyl)-5-(4-fluorophenyl)-4-hydroxy-1H-pyrimidin-6-one is NCCc1nc(O)c(-c2ccc(F)cc2)c(=O)[nH]1.
What is the InChIKey of 2-(2-aminoethyl)-5-(4-fluorophenyl)-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is FRHRNKIAYJOGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c13-8-3-1-7(2-4-8)10-11(17)15-9(5-6-14)16-12(10)18/h1-4H,5-6,14H2,(H2,15,16,17,18).
What are the key properties of 2-(2-aminoethyl)-5-(4-fluorophenyl)-4-hydroxy-1H-pyrimidin-6-one?
2-(2-aminoethyl)-5-(4-fluorophenyl)-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 249.25 g/mol, XLogP of 0.78, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-5-(4-fluorophenyl)-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 79442431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).