4-tert-butyl-6-chloro-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine

C12H14ClF4IN2O — CID 103473575

IUPAC4-tert-butyl-6-chloro-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine
SMILESCC(C)(C)c1nc(COCC(F)(F)C(F)F)nc(Cl)c1I
InChIInChI=1S/C12H14ClF4IN2O/c1-11(2,3)8-7(18)9(13)20-6(19-8)4-21-5-12(16,17)10(14)15/h10H,4-5H2,1-3H3
InChIKeyPGCIFTQVCLJXPG-UHFFFAOYSA-N
MW440.61 g/mol
LogP4.45
Rot. Bonds5

About 4-tert-butyl-6-chloro-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine

4-tert-butyl-6-chloro-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine (PubChem CID 103473575) has the molecular formula C12H14ClF4IN2O and a molecular weight of 440.61 g/mol. Its IUPAC name is 4-tert-butyl-6-chloro-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine.

Molecular Properties

Compound Name4-tert-butyl-6-chloro-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine
PubChem CID103473575
Molecular FormulaC12H14ClF4IN2O
Molecular Weight440.61 g/mol
Exact Mass439.98
IUPAC Name4-tert-butyl-6-chloro-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine
SMILESCC(C)(C)c1nc(COCC(F)(F)C(F)F)nc(Cl)c1I
InChIInChI=1S/C12H14ClF4IN2O/c1-11(2,3)8-7(18)9(13)20-6(19-8)4-21-5-12(16,17)10(14)15/h10H,4-5H2,1-3H3
InChIKeyPGCIFTQVCLJXPG-UHFFFAOYSA-N
XLogP4.45
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-6-chloro-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine 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-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine?
The IUPAC name of 4-tert-butyl-6-chloro-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine (CID 103473575) is 4-tert-butyl-6-chloro-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine.
What is the SMILES notation for 4-tert-butyl-6-chloro-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine?
The canonical SMILES for 4-tert-butyl-6-chloro-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine is CC(C)(C)c1nc(COCC(F)(F)C(F)F)nc(Cl)c1I.
What is the InChIKey of 4-tert-butyl-6-chloro-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine?
The InChIKey is PGCIFTQVCLJXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF4IN2O/c1-11(2,3)8-7(18)9(13)20-6(19-8)4-21-5-12(16,17)10(14)15/h10H,4-5H2,1-3H3.
What are the key properties of 4-tert-butyl-6-chloro-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine?
4-tert-butyl-6-chloro-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine has a molecular weight of 440.61 g/mol, XLogP of 4.45, 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-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine is sourced from PubChem (CID 103473575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).