6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-N-methylpyrimidin-4-amine

C13H20F2IN3O — CID 103150405

IUPAC6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-N-methylpyrimidin-4-amine
SMILESCNc1nc(CCOCC(F)F)nc(C(C)(C)C)c1I
InChIInChI=1S/C13H20F2IN3O/c1-13(2,3)11-10(16)12(17-4)19-9(18-11)5-6-20-7-8(14)15/h8H,5-7H2,1-4H3,(H,17,18,19)
InChIKeyATBASGZVFAUIHT-UHFFFAOYSA-N
MW399.22 g/mol
LogP3.24
Rot. Bonds6

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

6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-N-methylpyrimidin-4-amine (PubChem CID 103150405) has the molecular formula C13H20F2IN3O and a molecular weight of 399.22 g/mol. Its IUPAC name is 6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-N-methylpyrimidin-4-amine
PubChem CID103150405
Molecular FormulaC13H20F2IN3O
Molecular Weight399.22 g/mol
Exact Mass399.06
IUPAC Name6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-N-methylpyrimidin-4-amine
SMILESCNc1nc(CCOCC(F)F)nc(C(C)(C)C)c1I
InChIInChI=1S/C13H20F2IN3O/c1-13(2,3)11-10(16)12(17-4)19-9(18-11)5-6-20-7-8(14)15/h8H,5-7H2,1-4H3,(H,17,18,19)
InChIKeyATBASGZVFAUIHT-UHFFFAOYSA-N
XLogP3.24
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.22
LogP ≤ 53.24
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'}

Analyze 6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-N-methylpyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-N-methylpyrimidin-4-amine?
The IUPAC name of 6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-N-methylpyrimidin-4-amine (CID 103150405) is 6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-N-methylpyrimidin-4-amine.
What is the SMILES notation for 6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-N-methylpyrimidin-4-amine?
The canonical SMILES for 6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-N-methylpyrimidin-4-amine is CNc1nc(CCOCC(F)F)nc(C(C)(C)C)c1I.
What is the InChIKey of 6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-N-methylpyrimidin-4-amine?
The InChIKey is ATBASGZVFAUIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2IN3O/c1-13(2,3)11-10(16)12(17-4)19-9(18-11)5-6-20-7-8(14)15/h8H,5-7H2,1-4H3,(H,17,18,19).
What are the key properties of 6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-N-methylpyrimidin-4-amine?
6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-N-methylpyrimidin-4-amine has a molecular weight of 399.22 g/mol, XLogP of 3.24, 6 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-iodo-N-methylpyrimidin-4-amine is sourced from PubChem (CID 103150405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).