2-tert-butyl-6-chloro-5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine

C13H19ClF3N3O — CID 80971771

IUPAC2-tert-butyl-6-chloro-5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine
SMILESCc1c(Cl)nc(C(C)(C)C)nc1NCCOCC(F)(F)F
InChIInChI=1S/C13H19ClF3N3O/c1-8-9(14)19-11(12(2,3)4)20-10(8)18-5-6-21-7-13(15,16)17/h5-7H2,1-4H3,(H,18,19,20)
InChIKeyBIMJYZCMVPBAOR-UHFFFAOYSA-N
MW325.76 g/mol
LogP3.73
Rot. Bonds5

About 2-tert-butyl-6-chloro-5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine

2-tert-butyl-6-chloro-5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine (PubChem CID 80971771) has the molecular formula C13H19ClF3N3O and a molecular weight of 325.76 g/mol. Its IUPAC name is 2-tert-butyl-6-chloro-5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-tert-butyl-6-chloro-5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine
PubChem CID80971771
Molecular FormulaC13H19ClF3N3O
Molecular Weight325.76 g/mol
Exact Mass325.12
IUPAC Name2-tert-butyl-6-chloro-5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine
SMILESCc1c(Cl)nc(C(C)(C)C)nc1NCCOCC(F)(F)F
InChIInChI=1S/C13H19ClF3N3O/c1-8-9(14)19-11(12(2,3)4)20-10(8)18-5-6-21-7-13(15,16)17/h5-7H2,1-4H3,(H,18,19,20)
InChIKeyBIMJYZCMVPBAOR-UHFFFAOYSA-N
XLogP3.73
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.76
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-6-chloro-5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine 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 2-tert-butyl-6-chloro-5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine?
The IUPAC name of 2-tert-butyl-6-chloro-5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine (CID 80971771) is 2-tert-butyl-6-chloro-5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 2-tert-butyl-6-chloro-5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine?
The canonical SMILES for 2-tert-butyl-6-chloro-5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine is Cc1c(Cl)nc(C(C)(C)C)nc1NCCOCC(F)(F)F.
What is the InChIKey of 2-tert-butyl-6-chloro-5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine?
The InChIKey is BIMJYZCMVPBAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClF3N3O/c1-8-9(14)19-11(12(2,3)4)20-10(8)18-5-6-21-7-13(15,16)17/h5-7H2,1-4H3,(H,18,19,20).
What are the key properties of 2-tert-butyl-6-chloro-5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine?
2-tert-butyl-6-chloro-5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine has a molecular weight of 325.76 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-chloro-5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 80971771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).