5-nitro-6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-amine

C11H7F3N4O3 — CID 3624346

IUPAC5-nitro-6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-amine
SMILESNc1ncnc(Oc2cccc(C(F)(F)F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C11H7F3N4O3/c12-11(13,14)6-2-1-3-7(4-6)21-10-8(18(19)20)9(15)16-5-17-10/h1-5H,(H2,15,16,17)
InChIKeyYZLJHVNNXDQEMG-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.78
Rot. Bonds3

About 5-nitro-6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-amine

5-nitro-6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-amine (PubChem CID 3624346) has the molecular formula C11H7F3N4O3 and a molecular weight of 300.20 g/mol. Its IUPAC name is 5-nitro-6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-amine.

Molecular Properties

Compound Name5-nitro-6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-amine
PubChem CID3624346
Molecular FormulaC11H7F3N4O3
Molecular Weight300.20 g/mol
Exact Mass300.05
IUPAC Name5-nitro-6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-amine
SMILESNc1ncnc(Oc2cccc(C(F)(F)F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C11H7F3N4O3/c12-11(13,14)6-2-1-3-7(4-6)21-10-8(18(19)20)9(15)16-5-17-10/h1-5H,(H2,15,16,17)
InChIKeyYZLJHVNNXDQEMG-UHFFFAOYSA-N
XLogP2.78
TPSA104.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-amine?
The IUPAC name of 5-nitro-6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-amine (CID 3624346) is 5-nitro-6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-amine.
What is the SMILES notation for 5-nitro-6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-amine?
The canonical SMILES for 5-nitro-6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-amine is Nc1ncnc(Oc2cccc(C(F)(F)F)c2)c1[N+](=O)[O-].
What is the InChIKey of 5-nitro-6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-amine?
The InChIKey is YZLJHVNNXDQEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N4O3/c12-11(13,14)6-2-1-3-7(4-6)21-10-8(18(19)20)9(15)16-5-17-10/h1-5H,(H2,15,16,17).
What are the key properties of 5-nitro-6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-amine?
5-nitro-6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-amine has a molecular weight of 300.20 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-amine is sourced from PubChem (CID 3624346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).