5-amino-4-(3-amino-4-fluorophenoxy)-1H-pyrimidin-6-one

C10H9FN4O2 — CID 146290894

IUPAC5-amino-4-(3-amino-4-fluorophenoxy)-1H-pyrimidin-6-one
SMILESNc1cc(Oc2nc[nH]c(=O)c2N)ccc1F
InChIInChI=1S/C10H9FN4O2/c11-6-2-1-5(3-7(6)12)17-10-8(13)9(16)14-4-15-10/h1-4H,12-13H2,(H,14,15,16)
InChIKeyJXRHLVODXQPSHM-UHFFFAOYSA-N
MW236.21 g/mol
LogP0.87
Rot. Bonds2

About 5-amino-4-(3-amino-4-fluorophenoxy)-1H-pyrimidin-6-one

5-amino-4-(3-amino-4-fluorophenoxy)-1H-pyrimidin-6-one (PubChem CID 146290894) has the molecular formula C10H9FN4O2 and a molecular weight of 236.21 g/mol. Its IUPAC name is 5-amino-4-(3-amino-4-fluorophenoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-amino-4-(3-amino-4-fluorophenoxy)-1H-pyrimidin-6-one
PubChem CID146290894
Molecular FormulaC10H9FN4O2
Molecular Weight236.21 g/mol
Exact Mass236.07
IUPAC Name5-amino-4-(3-amino-4-fluorophenoxy)-1H-pyrimidin-6-one
SMILESNc1cc(Oc2nc[nH]c(=O)c2N)ccc1F
InChIInChI=1S/C10H9FN4O2/c11-6-2-1-5(3-7(6)12)17-10-8(13)9(16)14-4-15-10/h1-4H,12-13H2,(H,14,15,16)
InChIKeyJXRHLVODXQPSHM-UHFFFAOYSA-N
XLogP0.87
TPSA107.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.21
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(3-amino-4-fluorophenoxy)-1H-pyrimidin-6-one?
The IUPAC name of 5-amino-4-(3-amino-4-fluorophenoxy)-1H-pyrimidin-6-one (CID 146290894) is 5-amino-4-(3-amino-4-fluorophenoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-amino-4-(3-amino-4-fluorophenoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 5-amino-4-(3-amino-4-fluorophenoxy)-1H-pyrimidin-6-one is Nc1cc(Oc2nc[nH]c(=O)c2N)ccc1F.
What is the InChIKey of 5-amino-4-(3-amino-4-fluorophenoxy)-1H-pyrimidin-6-one?
The InChIKey is JXRHLVODXQPSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN4O2/c11-6-2-1-5(3-7(6)12)17-10-8(13)9(16)14-4-15-10/h1-4H,12-13H2,(H,14,15,16).
What are the key properties of 5-amino-4-(3-amino-4-fluorophenoxy)-1H-pyrimidin-6-one?
5-amino-4-(3-amino-4-fluorophenoxy)-1H-pyrimidin-6-one has a molecular weight of 236.21 g/mol, XLogP of 0.87, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(3-amino-4-fluorophenoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 146290894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).