6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodopyrimidin-4-amine

C12H18F2IN3O — CID 103150403

IUPAC6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodopyrimidin-4-amine
SMILESCC(C)(C)c1nc(CCOCC(F)F)nc(N)c1I
InChIInChI=1S/C12H18F2IN3O/c1-12(2,3)10-9(15)11(16)18-8(17-10)4-5-19-6-7(13)14/h7H,4-6H2,1-3H3,(H2,16,17,18)
InChIKeyUOZYBMUTNMSXMO-UHFFFAOYSA-N
MW385.20 g/mol
LogP2.79
Rot. Bonds5

About 6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodopyrimidin-4-amine

6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodopyrimidin-4-amine (PubChem CID 103150403) has the molecular formula C12H18F2IN3O and a molecular weight of 385.20 g/mol. Its IUPAC name is 6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodopyrimidin-4-amine.

Molecular Properties

Compound Name6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodopyrimidin-4-amine
PubChem CID103150403
Molecular FormulaC12H18F2IN3O
Molecular Weight385.20 g/mol
Exact Mass385.05
IUPAC Name6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodopyrimidin-4-amine
SMILESCC(C)(C)c1nc(CCOCC(F)F)nc(N)c1I
InChIInChI=1S/C12H18F2IN3O/c1-12(2,3)10-9(15)11(16)18-8(17-10)4-5-19-6-7(13)14/h7H,4-6H2,1-3H3,(H2,16,17,18)
InChIKeyUOZYBMUTNMSXMO-UHFFFAOYSA-N
XLogP2.79
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.20
LogP ≤ 52.79
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-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodopyrimidin-4-amine?
The IUPAC name of 6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodopyrimidin-4-amine (CID 103150403) is 6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodopyrimidin-4-amine.
What is the SMILES notation for 6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodopyrimidin-4-amine?
The canonical SMILES for 6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodopyrimidin-4-amine is CC(C)(C)c1nc(CCOCC(F)F)nc(N)c1I.
What is the InChIKey of 6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodopyrimidin-4-amine?
The InChIKey is UOZYBMUTNMSXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2IN3O/c1-12(2,3)10-9(15)11(16)18-8(17-10)4-5-19-6-7(13)14/h7H,4-6H2,1-3H3,(H2,16,17,18).
What are the key properties of 6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodopyrimidin-4-amine?
6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodopyrimidin-4-amine has a molecular weight of 385.20 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodopyrimidin-4-amine is sourced from PubChem (CID 103150403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).