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

C11H13ClF3IN2O — CID 103473574

IUPAC4-tert-butyl-6-chloro-5-iodo-2-(2,2,2-trifluoroethoxymethyl)pyrimidine
SMILESCC(C)(C)c1nc(COCC(F)(F)F)nc(Cl)c1I
InChIInChI=1S/C11H13ClF3IN2O/c1-10(2,3)8-7(16)9(12)18-6(17-8)4-19-5-11(13,14)15/h4-5H2,1-3H3
InChIKeyKITYDJIWQJBCPG-UHFFFAOYSA-N
MW408.59 g/mol
LogP4.11
Rot. Bonds3

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

4-tert-butyl-6-chloro-5-iodo-2-(2,2,2-trifluoroethoxymethyl)pyrimidine (PubChem CID 103473574) has the molecular formula C11H13ClF3IN2O and a molecular weight of 408.59 g/mol. Its IUPAC name is 4-tert-butyl-6-chloro-5-iodo-2-(2,2,2-trifluoroethoxymethyl)pyrimidine.

Molecular Properties

Compound Name4-tert-butyl-6-chloro-5-iodo-2-(2,2,2-trifluoroethoxymethyl)pyrimidine
PubChem CID103473574
Molecular FormulaC11H13ClF3IN2O
Molecular Weight408.59 g/mol
Exact Mass407.97
IUPAC Name4-tert-butyl-6-chloro-5-iodo-2-(2,2,2-trifluoroethoxymethyl)pyrimidine
SMILESCC(C)(C)c1nc(COCC(F)(F)F)nc(Cl)c1I
InChIInChI=1S/C11H13ClF3IN2O/c1-10(2,3)8-7(16)9(12)18-6(17-8)4-19-5-11(13,14)15/h4-5H2,1-3H3
InChIKeyKITYDJIWQJBCPG-UHFFFAOYSA-N
XLogP4.11
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2,2,2-trifluoroethoxymethyl)pyrimidine?
The IUPAC name of 4-tert-butyl-6-chloro-5-iodo-2-(2,2,2-trifluoroethoxymethyl)pyrimidine (CID 103473574) is 4-tert-butyl-6-chloro-5-iodo-2-(2,2,2-trifluoroethoxymethyl)pyrimidine.
What is the SMILES notation for 4-tert-butyl-6-chloro-5-iodo-2-(2,2,2-trifluoroethoxymethyl)pyrimidine?
The canonical SMILES for 4-tert-butyl-6-chloro-5-iodo-2-(2,2,2-trifluoroethoxymethyl)pyrimidine is CC(C)(C)c1nc(COCC(F)(F)F)nc(Cl)c1I.
What is the InChIKey of 4-tert-butyl-6-chloro-5-iodo-2-(2,2,2-trifluoroethoxymethyl)pyrimidine?
The InChIKey is KITYDJIWQJBCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3IN2O/c1-10(2,3)8-7(16)9(12)18-6(17-8)4-19-5-11(13,14)15/h4-5H2,1-3H3.
What are the key properties of 4-tert-butyl-6-chloro-5-iodo-2-(2,2,2-trifluoroethoxymethyl)pyrimidine?
4-tert-butyl-6-chloro-5-iodo-2-(2,2,2-trifluoroethoxymethyl)pyrimidine has a molecular weight of 408.59 g/mol, XLogP of 4.11, 3 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-(2,2,2-trifluoroethoxymethyl)pyrimidine is sourced from PubChem (CID 103473574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).