5-iodo-6-(methoxymethyl)-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine

C8H9F3IN3O — CID 66302199

IUPAC5-iodo-6-(methoxymethyl)-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine
SMILESCOCc1nc(CC(F)(F)F)nc(N)c1I
InChIInChI=1S/C8H9F3IN3O/c1-16-3-4-6(12)7(13)15-5(14-4)2-8(9,10)11/h2-3H2,1H3,(H2,13,14,15)
InChIKeyAPWLKXNROCLXBB-UHFFFAOYSA-N
MW347.08 g/mol
LogP1.91
Rot. Bonds3

About 5-iodo-6-(methoxymethyl)-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine

5-iodo-6-(methoxymethyl)-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine (PubChem CID 66302199) has the molecular formula C8H9F3IN3O and a molecular weight of 347.08 g/mol. Its IUPAC name is 5-iodo-6-(methoxymethyl)-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-iodo-6-(methoxymethyl)-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine
PubChem CID66302199
Molecular FormulaC8H9F3IN3O
Molecular Weight347.08 g/mol
Exact Mass346.97
IUPAC Name5-iodo-6-(methoxymethyl)-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine
SMILESCOCc1nc(CC(F)(F)F)nc(N)c1I
InChIInChI=1S/C8H9F3IN3O/c1-16-3-4-6(12)7(13)15-5(14-4)2-8(9,10)11/h2-3H2,1H3,(H2,13,14,15)
InChIKeyAPWLKXNROCLXBB-UHFFFAOYSA-N
XLogP1.91
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.08
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-6-(methoxymethyl)-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The IUPAC name of 5-iodo-6-(methoxymethyl)-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine (CID 66302199) is 5-iodo-6-(methoxymethyl)-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine.
What is the SMILES notation for 5-iodo-6-(methoxymethyl)-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The canonical SMILES for 5-iodo-6-(methoxymethyl)-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine is COCc1nc(CC(F)(F)F)nc(N)c1I.
What is the InChIKey of 5-iodo-6-(methoxymethyl)-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The InChIKey is APWLKXNROCLXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3IN3O/c1-16-3-4-6(12)7(13)15-5(14-4)2-8(9,10)11/h2-3H2,1H3,(H2,13,14,15).
What are the key properties of 5-iodo-6-(methoxymethyl)-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
5-iodo-6-(methoxymethyl)-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine has a molecular weight of 347.08 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-6-(methoxymethyl)-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine is sourced from PubChem (CID 66302199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).