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

C11H8F3N3O3 — CID 18432630

IUPAC2-amino-5-[4-(trifluoromethoxy)phenoxy]-1H-pyrimidin-6-one
SMILESNc1ncc(Oc2ccc(OC(F)(F)F)cc2)c(=O)[nH]1
InChIInChI=1S/C11H8F3N3O3/c12-11(13,14)20-7-3-1-6(2-4-7)19-8-5-16-10(15)17-9(8)18/h1-5H,(H3,15,16,17,18)
InChIKeyMYVBXMUVAYBXLH-UHFFFAOYSA-N
MW287.20 g/mol
LogP2.04
Rot. Bonds3

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

2-amino-5-[4-(trifluoromethoxy)phenoxy]-1H-pyrimidin-6-one (PubChem CID 18432630) has the molecular formula C11H8F3N3O3 and a molecular weight of 287.20 g/mol. Its IUPAC name is 2-amino-5-[4-(trifluoromethoxy)phenoxy]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-5-[4-(trifluoromethoxy)phenoxy]-1H-pyrimidin-6-one
PubChem CID18432630
Molecular FormulaC11H8F3N3O3
Molecular Weight287.20 g/mol
Exact Mass287.05
IUPAC Name2-amino-5-[4-(trifluoromethoxy)phenoxy]-1H-pyrimidin-6-one
SMILESNc1ncc(Oc2ccc(OC(F)(F)F)cc2)c(=O)[nH]1
InChIInChI=1S/C11H8F3N3O3/c12-11(13,14)20-7-3-1-6(2-4-7)19-8-5-16-10(15)17-9(8)18/h1-5H,(H3,15,16,17,18)
InChIKeyMYVBXMUVAYBXLH-UHFFFAOYSA-N
XLogP2.04
TPSA90.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-(trifluoromethoxy)phenoxy]-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-5-[4-(trifluoromethoxy)phenoxy]-1H-pyrimidin-6-one (CID 18432630) is 2-amino-5-[4-(trifluoromethoxy)phenoxy]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-5-[4-(trifluoromethoxy)phenoxy]-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-5-[4-(trifluoromethoxy)phenoxy]-1H-pyrimidin-6-one is Nc1ncc(Oc2ccc(OC(F)(F)F)cc2)c(=O)[nH]1.
What is the InChIKey of 2-amino-5-[4-(trifluoromethoxy)phenoxy]-1H-pyrimidin-6-one?
The InChIKey is MYVBXMUVAYBXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O3/c12-11(13,14)20-7-3-1-6(2-4-7)19-8-5-16-10(15)17-9(8)18/h1-5H,(H3,15,16,17,18).
What are the key properties of 2-amino-5-[4-(trifluoromethoxy)phenoxy]-1H-pyrimidin-6-one?
2-amino-5-[4-(trifluoromethoxy)phenoxy]-1H-pyrimidin-6-one has a molecular weight of 287.20 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[4-(trifluoromethoxy)phenoxy]-1H-pyrimidin-6-one is sourced from PubChem (CID 18432630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).