4-tert-butyl-6-chloro-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodopyrimidine

C12H16ClF2IN2O — CID 103146721

IUPAC4-tert-butyl-6-chloro-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodopyrimidine
SMILESCC(C)(C)c1nc(CCOCC(F)F)nc(Cl)c1I
InChIInChI=1S/C12H16ClF2IN2O/c1-12(2,3)10-9(16)11(13)18-8(17-10)4-5-19-6-7(14)15/h7H,4-6H2,1-3H3
InChIKeyYGFJBVBCFZMKLY-UHFFFAOYSA-N
MW404.63 g/mol
LogP3.86
Rot. Bonds5

About 4-tert-butyl-6-chloro-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodopyrimidine

4-tert-butyl-6-chloro-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodopyrimidine (PubChem CID 103146721) has the molecular formula C12H16ClF2IN2O and a molecular weight of 404.63 g/mol. Its IUPAC name is 4-tert-butyl-6-chloro-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodopyrimidine.

Molecular Properties

Compound Name4-tert-butyl-6-chloro-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodopyrimidine
PubChem CID103146721
Molecular FormulaC12H16ClF2IN2O
Molecular Weight404.63 g/mol
Exact Mass404.00
IUPAC Name4-tert-butyl-6-chloro-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodopyrimidine
SMILESCC(C)(C)c1nc(CCOCC(F)F)nc(Cl)c1I
InChIInChI=1S/C12H16ClF2IN2O/c1-12(2,3)10-9(16)11(13)18-8(17-10)4-5-19-6-7(14)15/h7H,4-6H2,1-3H3
InChIKeyYGFJBVBCFZMKLY-UHFFFAOYSA-N
XLogP3.86
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.63
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-6-chloro-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodopyrimidine 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 4-tert-butyl-6-chloro-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodopyrimidine?
The IUPAC name of 4-tert-butyl-6-chloro-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodopyrimidine (CID 103146721) is 4-tert-butyl-6-chloro-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodopyrimidine.
What is the SMILES notation for 4-tert-butyl-6-chloro-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodopyrimidine?
The canonical SMILES for 4-tert-butyl-6-chloro-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodopyrimidine is CC(C)(C)c1nc(CCOCC(F)F)nc(Cl)c1I.
What is the InChIKey of 4-tert-butyl-6-chloro-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodopyrimidine?
The InChIKey is YGFJBVBCFZMKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF2IN2O/c1-12(2,3)10-9(16)11(13)18-8(17-10)4-5-19-6-7(14)15/h7H,4-6H2,1-3H3.
What are the key properties of 4-tert-butyl-6-chloro-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodopyrimidine?
4-tert-butyl-6-chloro-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodopyrimidine has a molecular weight of 404.63 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-chloro-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodopyrimidine is sourced from PubChem (CID 103146721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).