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

C11H7F3IN3O2 — CID 114578850

IUPAC4-[2-amino-4-(trifluoromethyl)phenoxy]-5-iodo-1H-pyrimidin-6-one
SMILESNc1cc(C(F)(F)F)ccc1Oc1nc[nH]c(=O)c1I
InChIInChI=1S/C11H7F3IN3O2/c12-11(13,14)5-1-2-7(6(16)3-5)20-10-8(15)9(19)17-4-18-10/h1-4H,16H2,(H,17,18,19)
InChIKeyGRSNUJBZUHRGHU-UHFFFAOYSA-N
MW397.09 g/mol
LogP2.77
Rot. Bonds2

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

4-[2-amino-4-(trifluoromethyl)phenoxy]-5-iodo-1H-pyrimidin-6-one (PubChem CID 114578850) has the molecular formula C11H7F3IN3O2 and a molecular weight of 397.09 g/mol. Its IUPAC name is 4-[2-amino-4-(trifluoromethyl)phenoxy]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-amino-4-(trifluoromethyl)phenoxy]-5-iodo-1H-pyrimidin-6-one
PubChem CID114578850
Molecular FormulaC11H7F3IN3O2
Molecular Weight397.09 g/mol
Exact Mass396.95
IUPAC Name4-[2-amino-4-(trifluoromethyl)phenoxy]-5-iodo-1H-pyrimidin-6-one
SMILESNc1cc(C(F)(F)F)ccc1Oc1nc[nH]c(=O)c1I
InChIInChI=1S/C11H7F3IN3O2/c12-11(13,14)5-1-2-7(6(16)3-5)20-10-8(15)9(19)17-4-18-10/h1-4H,16H2,(H,17,18,19)
InChIKeyGRSNUJBZUHRGHU-UHFFFAOYSA-N
XLogP2.77
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.09
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-4-(trifluoromethyl)phenoxy]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-amino-4-(trifluoromethyl)phenoxy]-5-iodo-1H-pyrimidin-6-one (CID 114578850) is 4-[2-amino-4-(trifluoromethyl)phenoxy]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-amino-4-(trifluoromethyl)phenoxy]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-amino-4-(trifluoromethyl)phenoxy]-5-iodo-1H-pyrimidin-6-one is Nc1cc(C(F)(F)F)ccc1Oc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[2-amino-4-(trifluoromethyl)phenoxy]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is GRSNUJBZUHRGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3IN3O2/c12-11(13,14)5-1-2-7(6(16)3-5)20-10-8(15)9(19)17-4-18-10/h1-4H,16H2,(H,17,18,19).
What are the key properties of 4-[2-amino-4-(trifluoromethyl)phenoxy]-5-iodo-1H-pyrimidin-6-one?
4-[2-amino-4-(trifluoromethyl)phenoxy]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 397.09 g/mol, XLogP of 2.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-4-(trifluoromethyl)phenoxy]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 114578850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).