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

C12H17ClF2N2O — CID 103146675

IUPAC4-tert-butyl-6-chloro-2-[2-(2,2-difluoroethoxy)ethyl]pyrimidine
SMILESCC(C)(C)c1cc(Cl)nc(CCOCC(F)F)n1
InChIInChI=1S/C12H17ClF2N2O/c1-12(2,3)8-6-9(13)17-11(16-8)4-5-18-7-10(14)15/h6,10H,4-5,7H2,1-3H3
InChIKeyVQVHVSSNJHPLMO-UHFFFAOYSA-N
MW278.73 g/mol
LogP3.25
Rot. Bonds5

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

4-tert-butyl-6-chloro-2-[2-(2,2-difluoroethoxy)ethyl]pyrimidine (PubChem CID 103146675) has the molecular formula C12H17ClF2N2O and a molecular weight of 278.73 g/mol. Its IUPAC name is 4-tert-butyl-6-chloro-2-[2-(2,2-difluoroethoxy)ethyl]pyrimidine.

Molecular Properties

Compound Name4-tert-butyl-6-chloro-2-[2-(2,2-difluoroethoxy)ethyl]pyrimidine
PubChem CID103146675
Molecular FormulaC12H17ClF2N2O
Molecular Weight278.73 g/mol
Exact Mass278.10
IUPAC Name4-tert-butyl-6-chloro-2-[2-(2,2-difluoroethoxy)ethyl]pyrimidine
SMILESCC(C)(C)c1cc(Cl)nc(CCOCC(F)F)n1
InChIInChI=1S/C12H17ClF2N2O/c1-12(2,3)8-6-9(13)17-11(16-8)4-5-18-7-10(14)15/h6,10H,4-5,7H2,1-3H3
InChIKeyVQVHVSSNJHPLMO-UHFFFAOYSA-N
XLogP3.25
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.73
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-chloro-2-[2-(2,2-difluoroethoxy)ethyl]pyrimidine?
The IUPAC name of 4-tert-butyl-6-chloro-2-[2-(2,2-difluoroethoxy)ethyl]pyrimidine (CID 103146675) is 4-tert-butyl-6-chloro-2-[2-(2,2-difluoroethoxy)ethyl]pyrimidine.
What is the SMILES notation for 4-tert-butyl-6-chloro-2-[2-(2,2-difluoroethoxy)ethyl]pyrimidine?
The canonical SMILES for 4-tert-butyl-6-chloro-2-[2-(2,2-difluoroethoxy)ethyl]pyrimidine is CC(C)(C)c1cc(Cl)nc(CCOCC(F)F)n1.
What is the InChIKey of 4-tert-butyl-6-chloro-2-[2-(2,2-difluoroethoxy)ethyl]pyrimidine?
The InChIKey is VQVHVSSNJHPLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClF2N2O/c1-12(2,3)8-6-9(13)17-11(16-8)4-5-18-7-10(14)15/h6,10H,4-5,7H2,1-3H3.
What are the key properties of 4-tert-butyl-6-chloro-2-[2-(2,2-difluoroethoxy)ethyl]pyrimidine?
4-tert-butyl-6-chloro-2-[2-(2,2-difluoroethoxy)ethyl]pyrimidine has a molecular weight of 278.73 g/mol, XLogP of 3.25, 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]pyrimidine is sourced from PubChem (CID 103146675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).