5-amino-4-[4-(2-fluoroethyl)phenoxy]-1H-pyrimidin-6-one

C12H12FN3O2 — CID 156633904

IUPAC5-amino-4-[4-(2-fluoroethyl)phenoxy]-1H-pyrimidin-6-one
SMILESNc1c(Oc2ccc(CCF)cc2)nc[nH]c1=O
InChIInChI=1S/C12H12FN3O2/c13-6-5-8-1-3-9(4-2-8)18-12-10(14)11(17)15-7-16-12/h1-4,7H,5-6,14H2,(H,15,16,17)
InChIKeySALFOYMOYCTNRK-UHFFFAOYSA-N
MW249.25 g/mol
LogP1.66
Rot. Bonds4

About 5-amino-4-[4-(2-fluoroethyl)phenoxy]-1H-pyrimidin-6-one

5-amino-4-[4-(2-fluoroethyl)phenoxy]-1H-pyrimidin-6-one (PubChem CID 156633904) has the molecular formula C12H12FN3O2 and a molecular weight of 249.25 g/mol. Its IUPAC name is 5-amino-4-[4-(2-fluoroethyl)phenoxy]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-amino-4-[4-(2-fluoroethyl)phenoxy]-1H-pyrimidin-6-one
PubChem CID156633904
Molecular FormulaC12H12FN3O2
Molecular Weight249.25 g/mol
Exact Mass249.09
IUPAC Name5-amino-4-[4-(2-fluoroethyl)phenoxy]-1H-pyrimidin-6-one
SMILESNc1c(Oc2ccc(CCF)cc2)nc[nH]c1=O
InChIInChI=1S/C12H12FN3O2/c13-6-5-8-1-3-9(4-2-8)18-12-10(14)11(17)15-7-16-12/h1-4,7H,5-6,14H2,(H,15,16,17)
InChIKeySALFOYMOYCTNRK-UHFFFAOYSA-N
XLogP1.66
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[4-(2-fluoroethyl)phenoxy]-1H-pyrimidin-6-one?
The IUPAC name of 5-amino-4-[4-(2-fluoroethyl)phenoxy]-1H-pyrimidin-6-one (CID 156633904) is 5-amino-4-[4-(2-fluoroethyl)phenoxy]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-amino-4-[4-(2-fluoroethyl)phenoxy]-1H-pyrimidin-6-one?
The canonical SMILES for 5-amino-4-[4-(2-fluoroethyl)phenoxy]-1H-pyrimidin-6-one is Nc1c(Oc2ccc(CCF)cc2)nc[nH]c1=O.
What is the InChIKey of 5-amino-4-[4-(2-fluoroethyl)phenoxy]-1H-pyrimidin-6-one?
The InChIKey is SALFOYMOYCTNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c13-6-5-8-1-3-9(4-2-8)18-12-10(14)11(17)15-7-16-12/h1-4,7H,5-6,14H2,(H,15,16,17).
What are the key properties of 5-amino-4-[4-(2-fluoroethyl)phenoxy]-1H-pyrimidin-6-one?
5-amino-4-[4-(2-fluoroethyl)phenoxy]-1H-pyrimidin-6-one has a molecular weight of 249.25 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[4-(2-fluoroethyl)phenoxy]-1H-pyrimidin-6-one is sourced from PubChem (CID 156633904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).