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

C11H13ClF3IN2 — CID 79954217

IUPAC4-tert-butyl-6-chloro-5-iodo-2-(3,3,3-trifluoropropyl)pyrimidine
SMILESCC(C)(C)c1nc(CCC(F)(F)F)nc(Cl)c1I
InChIInChI=1S/C11H13ClF3IN2/c1-10(2,3)8-7(16)9(12)18-6(17-8)4-5-11(13,14)15/h4-5H2,1-3H3
InChIKeyJZAXHLZKPSETAW-UHFFFAOYSA-N
MW392.59 g/mol
LogP4.53
Rot. Bonds2

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

4-tert-butyl-6-chloro-5-iodo-2-(3,3,3-trifluoropropyl)pyrimidine (PubChem CID 79954217) has the molecular formula C11H13ClF3IN2 and a molecular weight of 392.59 g/mol. Its IUPAC name is 4-tert-butyl-6-chloro-5-iodo-2-(3,3,3-trifluoropropyl)pyrimidine.

Molecular Properties

Compound Name4-tert-butyl-6-chloro-5-iodo-2-(3,3,3-trifluoropropyl)pyrimidine
PubChem CID79954217
Molecular FormulaC11H13ClF3IN2
Molecular Weight392.59 g/mol
Exact Mass391.98
IUPAC Name4-tert-butyl-6-chloro-5-iodo-2-(3,3,3-trifluoropropyl)pyrimidine
SMILESCC(C)(C)c1nc(CCC(F)(F)F)nc(Cl)c1I
InChIInChI=1S/C11H13ClF3IN2/c1-10(2,3)8-7(16)9(12)18-6(17-8)4-5-11(13,14)15/h4-5H2,1-3H3
InChIKeyJZAXHLZKPSETAW-UHFFFAOYSA-N
XLogP4.53
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.59
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-chloro-5-iodo-2-(3,3,3-trifluoropropyl)pyrimidine?
The IUPAC name of 4-tert-butyl-6-chloro-5-iodo-2-(3,3,3-trifluoropropyl)pyrimidine (CID 79954217) is 4-tert-butyl-6-chloro-5-iodo-2-(3,3,3-trifluoropropyl)pyrimidine.
What is the SMILES notation for 4-tert-butyl-6-chloro-5-iodo-2-(3,3,3-trifluoropropyl)pyrimidine?
The canonical SMILES for 4-tert-butyl-6-chloro-5-iodo-2-(3,3,3-trifluoropropyl)pyrimidine is CC(C)(C)c1nc(CCC(F)(F)F)nc(Cl)c1I.
What is the InChIKey of 4-tert-butyl-6-chloro-5-iodo-2-(3,3,3-trifluoropropyl)pyrimidine?
The InChIKey is JZAXHLZKPSETAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3IN2/c1-10(2,3)8-7(16)9(12)18-6(17-8)4-5-11(13,14)15/h4-5H2,1-3H3.
What are the key properties of 4-tert-butyl-6-chloro-5-iodo-2-(3,3,3-trifluoropropyl)pyrimidine?
4-tert-butyl-6-chloro-5-iodo-2-(3,3,3-trifluoropropyl)pyrimidine has a molecular weight of 392.59 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-chloro-5-iodo-2-(3,3,3-trifluoropropyl)pyrimidine is sourced from PubChem (CID 79954217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).