6-ethyl-2-[3-fluoro-5-(trifluoromethyl)phenyl]-5-iodopyrimidin-4-amine

C13H10F4IN3 — CID 115350514

IUPAC6-ethyl-2-[3-fluoro-5-(trifluoromethyl)phenyl]-5-iodopyrimidin-4-amine
SMILESCCc1nc(-c2cc(F)cc(C(F)(F)F)c2)nc(N)c1I
InChIInChI=1S/C13H10F4IN3/c1-2-9-10(18)11(19)21-12(20-9)6-3-7(13(15,16)17)5-8(14)4-6/h3-5H,2H2,1H3,(H2,19,20,21)
InChIKeyQZGALXHXFPCWRV-UHFFFAOYSA-N
MW411.14 g/mol
LogP4.05
Rot. Bonds2

About 6-ethyl-2-[3-fluoro-5-(trifluoromethyl)phenyl]-5-iodopyrimidin-4-amine

6-ethyl-2-[3-fluoro-5-(trifluoromethyl)phenyl]-5-iodopyrimidin-4-amine (PubChem CID 115350514) has the molecular formula C13H10F4IN3 and a molecular weight of 411.14 g/mol. Its IUPAC name is 6-ethyl-2-[3-fluoro-5-(trifluoromethyl)phenyl]-5-iodopyrimidin-4-amine.

Molecular Properties

Compound Name6-ethyl-2-[3-fluoro-5-(trifluoromethyl)phenyl]-5-iodopyrimidin-4-amine
PubChem CID115350514
Molecular FormulaC13H10F4IN3
Molecular Weight411.14 g/mol
Exact Mass410.99
IUPAC Name6-ethyl-2-[3-fluoro-5-(trifluoromethyl)phenyl]-5-iodopyrimidin-4-amine
SMILESCCc1nc(-c2cc(F)cc(C(F)(F)F)c2)nc(N)c1I
InChIInChI=1S/C13H10F4IN3/c1-2-9-10(18)11(19)21-12(20-9)6-3-7(13(15,16)17)5-8(14)4-6/h3-5H,2H2,1H3,(H2,19,20,21)
InChIKeyQZGALXHXFPCWRV-UHFFFAOYSA-N
XLogP4.05
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.14
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2-[3-fluoro-5-(trifluoromethyl)phenyl]-5-iodopyrimidin-4-amine?
The IUPAC name of 6-ethyl-2-[3-fluoro-5-(trifluoromethyl)phenyl]-5-iodopyrimidin-4-amine (CID 115350514) is 6-ethyl-2-[3-fluoro-5-(trifluoromethyl)phenyl]-5-iodopyrimidin-4-amine.
What is the SMILES notation for 6-ethyl-2-[3-fluoro-5-(trifluoromethyl)phenyl]-5-iodopyrimidin-4-amine?
The canonical SMILES for 6-ethyl-2-[3-fluoro-5-(trifluoromethyl)phenyl]-5-iodopyrimidin-4-amine is CCc1nc(-c2cc(F)cc(C(F)(F)F)c2)nc(N)c1I.
What is the InChIKey of 6-ethyl-2-[3-fluoro-5-(trifluoromethyl)phenyl]-5-iodopyrimidin-4-amine?
The InChIKey is QZGALXHXFPCWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F4IN3/c1-2-9-10(18)11(19)21-12(20-9)6-3-7(13(15,16)17)5-8(14)4-6/h3-5H,2H2,1H3,(H2,19,20,21).
What are the key properties of 6-ethyl-2-[3-fluoro-5-(trifluoromethyl)phenyl]-5-iodopyrimidin-4-amine?
6-ethyl-2-[3-fluoro-5-(trifluoromethyl)phenyl]-5-iodopyrimidin-4-amine has a molecular weight of 411.14 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-[3-fluoro-5-(trifluoromethyl)phenyl]-5-iodopyrimidin-4-amine is sourced from PubChem (CID 115350514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).