4-(4-amino-2-fluorophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one

C13H14FN3O2 — CID 114578645

IUPAC4-(4-amino-2-fluorophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(Oc2ccc(N)cc2F)cc(=O)[nH]1
InChIInChI=1S/C13H14FN3O2/c1-7(2)13-16-11(18)6-12(17-13)19-10-4-3-8(15)5-9(10)14/h3-7H,15H2,1-2H3,(H,16,17,18)
InChIKeyYTUUBGDEROXGAR-UHFFFAOYSA-N
MW263.27 g/mol
LogP2.41
Rot. Bonds3

About 4-(4-amino-2-fluorophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one

4-(4-amino-2-fluorophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 114578645) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is 4-(4-amino-2-fluorophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-amino-2-fluorophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID114578645
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Name4-(4-amino-2-fluorophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(Oc2ccc(N)cc2F)cc(=O)[nH]1
InChIInChI=1S/C13H14FN3O2/c1-7(2)13-16-11(18)6-12(17-13)19-10-4-3-8(15)5-9(10)14/h3-7H,15H2,1-2H3,(H,16,17,18)
InChIKeyYTUUBGDEROXGAR-UHFFFAOYSA-N
XLogP2.41
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2-fluorophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-amino-2-fluorophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one (CID 114578645) is 4-(4-amino-2-fluorophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-amino-2-fluorophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-amino-2-fluorophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1nc(Oc2ccc(N)cc2F)cc(=O)[nH]1.
What is the InChIKey of 4-(4-amino-2-fluorophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is YTUUBGDEROXGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-7(2)13-16-11(18)6-12(17-13)19-10-4-3-8(15)5-9(10)14/h3-7H,15H2,1-2H3,(H,16,17,18).
What are the key properties of 4-(4-amino-2-fluorophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one?
4-(4-amino-2-fluorophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 263.27 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2-fluorophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 114578645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).