6-tert-butyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine

C11H15F3IN3O — CID 103476277

IUPAC6-tert-butyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine
SMILESCC(C)(C)c1nc(COCC(F)(F)F)nc(N)c1I
InChIInChI=1S/C11H15F3IN3O/c1-10(2,3)8-7(15)9(16)18-6(17-8)4-19-5-11(12,13)14/h4-5H2,1-3H3,(H2,16,17,18)
InChIKeyHJELKNSDGXXPOB-UHFFFAOYSA-N
MW389.16 g/mol
LogP3.04
Rot. Bonds3

About 6-tert-butyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine

6-tert-butyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine (PubChem CID 103476277) has the molecular formula C11H15F3IN3O and a molecular weight of 389.16 g/mol. Its IUPAC name is 6-tert-butyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-tert-butyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine
PubChem CID103476277
Molecular FormulaC11H15F3IN3O
Molecular Weight389.16 g/mol
Exact Mass389.02
IUPAC Name6-tert-butyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine
SMILESCC(C)(C)c1nc(COCC(F)(F)F)nc(N)c1I
InChIInChI=1S/C11H15F3IN3O/c1-10(2,3)8-7(15)9(16)18-6(17-8)4-19-5-11(12,13)14/h4-5H2,1-3H3,(H2,16,17,18)
InChIKeyHJELKNSDGXXPOB-UHFFFAOYSA-N
XLogP3.04
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.16
LogP ≤ 53.04
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 6-tert-butyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine?
The IUPAC name of 6-tert-butyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine (CID 103476277) is 6-tert-butyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-tert-butyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine?
The canonical SMILES for 6-tert-butyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine is CC(C)(C)c1nc(COCC(F)(F)F)nc(N)c1I.
What is the InChIKey of 6-tert-butyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine?
The InChIKey is HJELKNSDGXXPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3IN3O/c1-10(2,3)8-7(15)9(16)18-6(17-8)4-19-5-11(12,13)14/h4-5H2,1-3H3,(H2,16,17,18).
What are the key properties of 6-tert-butyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine?
6-tert-butyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine has a molecular weight of 389.16 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine is sourced from PubChem (CID 103476277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).