4-chloro-5-methyl-2-propan-2-yl-6-(4,4,4-trifluorobutoxy)pyrimidine

C12H16ClF3N2O — CID 82787887

IUPAC4-chloro-5-methyl-2-propan-2-yl-6-(4,4,4-trifluorobutoxy)pyrimidine
SMILESCc1c(Cl)nc(C(C)C)nc1OCCCC(F)(F)F
InChIInChI=1S/C12H16ClF3N2O/c1-7(2)10-17-9(13)8(3)11(18-10)19-6-4-5-12(14,15)16/h7H,4-6H2,1-3H3
InChIKeyIOXPOTHNGVYJEQ-UHFFFAOYSA-N
MW296.72 g/mol
LogP4.28
Rot. Bonds5

About 4-chloro-5-methyl-2-propan-2-yl-6-(4,4,4-trifluorobutoxy)pyrimidine

4-chloro-5-methyl-2-propan-2-yl-6-(4,4,4-trifluorobutoxy)pyrimidine (PubChem CID 82787887) has the molecular formula C12H16ClF3N2O and a molecular weight of 296.72 g/mol. Its IUPAC name is 4-chloro-5-methyl-2-propan-2-yl-6-(4,4,4-trifluorobutoxy)pyrimidine.

Molecular Properties

Compound Name4-chloro-5-methyl-2-propan-2-yl-6-(4,4,4-trifluorobutoxy)pyrimidine
PubChem CID82787887
Molecular FormulaC12H16ClF3N2O
Molecular Weight296.72 g/mol
Exact Mass296.09
IUPAC Name4-chloro-5-methyl-2-propan-2-yl-6-(4,4,4-trifluorobutoxy)pyrimidine
SMILESCc1c(Cl)nc(C(C)C)nc1OCCCC(F)(F)F
InChIInChI=1S/C12H16ClF3N2O/c1-7(2)10-17-9(13)8(3)11(18-10)19-6-4-5-12(14,15)16/h7H,4-6H2,1-3H3
InChIKeyIOXPOTHNGVYJEQ-UHFFFAOYSA-N
XLogP4.28
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.72
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-chloro-5-methyl-2-propan-2-yl-6-(4,4,4-trifluorobutoxy)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-chloro-5-methyl-2-propan-2-yl-6-(4,4,4-trifluorobutoxy)pyrimidine?
The IUPAC name of 4-chloro-5-methyl-2-propan-2-yl-6-(4,4,4-trifluorobutoxy)pyrimidine (CID 82787887) is 4-chloro-5-methyl-2-propan-2-yl-6-(4,4,4-trifluorobutoxy)pyrimidine.
What is the SMILES notation for 4-chloro-5-methyl-2-propan-2-yl-6-(4,4,4-trifluorobutoxy)pyrimidine?
The canonical SMILES for 4-chloro-5-methyl-2-propan-2-yl-6-(4,4,4-trifluorobutoxy)pyrimidine is Cc1c(Cl)nc(C(C)C)nc1OCCCC(F)(F)F.
What is the InChIKey of 4-chloro-5-methyl-2-propan-2-yl-6-(4,4,4-trifluorobutoxy)pyrimidine?
The InChIKey is IOXPOTHNGVYJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF3N2O/c1-7(2)10-17-9(13)8(3)11(18-10)19-6-4-5-12(14,15)16/h7H,4-6H2,1-3H3.
What are the key properties of 4-chloro-5-methyl-2-propan-2-yl-6-(4,4,4-trifluorobutoxy)pyrimidine?
4-chloro-5-methyl-2-propan-2-yl-6-(4,4,4-trifluorobutoxy)pyrimidine has a molecular weight of 296.72 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-methyl-2-propan-2-yl-6-(4,4,4-trifluorobutoxy)pyrimidine is sourced from PubChem (CID 82787887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).