6-tert-butyl-5-iodo-N-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine

C13H19F3IN3O — CID 103150406

IUPAC6-tert-butyl-5-iodo-N-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine
SMILESCNc1nc(CCOCC(F)(F)F)nc(C(C)(C)C)c1I
InChIInChI=1S/C13H19F3IN3O/c1-12(2,3)10-9(17)11(18-4)20-8(19-10)5-6-21-7-13(14,15)16/h5-7H2,1-4H3,(H,18,19,20)
InChIKeyHHADAMOWZIZMQF-UHFFFAOYSA-N
MW417.21 g/mol
LogP3.54
Rot. Bonds5

About 6-tert-butyl-5-iodo-N-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine

6-tert-butyl-5-iodo-N-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine (PubChem CID 103150406) has the molecular formula C13H19F3IN3O and a molecular weight of 417.21 g/mol. Its IUPAC name is 6-tert-butyl-5-iodo-N-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-tert-butyl-5-iodo-N-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine
PubChem CID103150406
Molecular FormulaC13H19F3IN3O
Molecular Weight417.21 g/mol
Exact Mass417.05
IUPAC Name6-tert-butyl-5-iodo-N-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine
SMILESCNc1nc(CCOCC(F)(F)F)nc(C(C)(C)C)c1I
InChIInChI=1S/C13H19F3IN3O/c1-12(2,3)10-9(17)11(18-4)20-8(19-10)5-6-21-7-13(14,15)16/h5-7H2,1-4H3,(H,18,19,20)
InChIKeyHHADAMOWZIZMQF-UHFFFAOYSA-N
XLogP3.54
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.21
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-5-iodo-N-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine?
The IUPAC name of 6-tert-butyl-5-iodo-N-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine (CID 103150406) is 6-tert-butyl-5-iodo-N-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-tert-butyl-5-iodo-N-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-tert-butyl-5-iodo-N-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine is CNc1nc(CCOCC(F)(F)F)nc(C(C)(C)C)c1I.
What is the InChIKey of 6-tert-butyl-5-iodo-N-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine?
The InChIKey is HHADAMOWZIZMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3IN3O/c1-12(2,3)10-9(17)11(18-4)20-8(19-10)5-6-21-7-13(14,15)16/h5-7H2,1-4H3,(H,18,19,20).
What are the key properties of 6-tert-butyl-5-iodo-N-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine?
6-tert-butyl-5-iodo-N-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine has a molecular weight of 417.21 g/mol, XLogP of 3.54, 5 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-N-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 103150406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).