6-tert-butyl-N-ethyl-5-iodo-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine

C12H17F3IN3 — CID 66300001

IUPAC6-tert-butyl-N-ethyl-5-iodo-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine
SMILESCCNc1nc(CC(F)(F)F)nc(C(C)(C)C)c1I
InChIInChI=1S/C12H17F3IN3/c1-5-17-10-8(16)9(11(2,3)4)18-7(19-10)6-12(13,14)15/h5-6H2,1-4H3,(H,17,18,19)
InChIKeySXELPYBPUPYFRP-UHFFFAOYSA-N
MW387.19 g/mol
LogP3.92
Rot. Bonds3

About 6-tert-butyl-N-ethyl-5-iodo-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine

6-tert-butyl-N-ethyl-5-iodo-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine (PubChem CID 66300001) has the molecular formula C12H17F3IN3 and a molecular weight of 387.19 g/mol. Its IUPAC name is 6-tert-butyl-N-ethyl-5-iodo-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-tert-butyl-N-ethyl-5-iodo-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine
PubChem CID66300001
Molecular FormulaC12H17F3IN3
Molecular Weight387.19 g/mol
Exact Mass387.04
IUPAC Name6-tert-butyl-N-ethyl-5-iodo-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine
SMILESCCNc1nc(CC(F)(F)F)nc(C(C)(C)C)c1I
InChIInChI=1S/C12H17F3IN3/c1-5-17-10-8(16)9(11(2,3)4)18-7(19-10)6-12(13,14)15/h5-6H2,1-4H3,(H,17,18,19)
InChIKeySXELPYBPUPYFRP-UHFFFAOYSA-N
XLogP3.92
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.19
LogP ≤ 53.92
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-tert-butyl-N-ethyl-5-iodo-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The IUPAC name of 6-tert-butyl-N-ethyl-5-iodo-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine (CID 66300001) is 6-tert-butyl-N-ethyl-5-iodo-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-tert-butyl-N-ethyl-5-iodo-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The canonical SMILES for 6-tert-butyl-N-ethyl-5-iodo-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine is CCNc1nc(CC(F)(F)F)nc(C(C)(C)C)c1I.
What is the InChIKey of 6-tert-butyl-N-ethyl-5-iodo-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The InChIKey is SXELPYBPUPYFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3IN3/c1-5-17-10-8(16)9(11(2,3)4)18-7(19-10)6-12(13,14)15/h5-6H2,1-4H3,(H,17,18,19).
What are the key properties of 6-tert-butyl-N-ethyl-5-iodo-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
6-tert-butyl-N-ethyl-5-iodo-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine has a molecular weight of 387.19 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-N-ethyl-5-iodo-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine is sourced from PubChem (CID 66300001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).