4-N-(2,2-dimethylpropyl)-4-N,5-dimethylpyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

C13H21F3N4O2 — CID 122516779

IUPAC4-N-(2,2-dimethylpropyl)-4-N,5-dimethylpyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N)nc1N(C)CC(C)(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C11H20N4.C2HF3O2/c1-8-6-13-10(12)14-9(8)15(5)7-11(2,3)4;3-2(4,5)1(6)7/h6H,7H2,1-5H3,(H2,12,13,14);(H,6,7)
InChIKeyROPVTRMHLWUQGE-UHFFFAOYSA-N
MW322.33 g/mol
LogP2.48
Rot. Bonds2

About 4-N-(2,2-dimethylpropyl)-4-N,5-dimethylpyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

4-N-(2,2-dimethylpropyl)-4-N,5-dimethylpyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 122516779) has the molecular formula C13H21F3N4O2 and a molecular weight of 322.33 g/mol. Its IUPAC name is 4-N-(2,2-dimethylpropyl)-4-N,5-dimethylpyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-N-(2,2-dimethylpropyl)-4-N,5-dimethylpyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
PubChem CID122516779
Molecular FormulaC13H21F3N4O2
Molecular Weight322.33 g/mol
Exact Mass322.16
IUPAC Name4-N-(2,2-dimethylpropyl)-4-N,5-dimethylpyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N)nc1N(C)CC(C)(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C11H20N4.C2HF3O2/c1-8-6-13-10(12)14-9(8)15(5)7-11(2,3)4;3-2(4,5)1(6)7/h6H,7H2,1-5H3,(H2,12,13,14);(H,6,7)
InChIKeyROPVTRMHLWUQGE-UHFFFAOYSA-N
XLogP2.48
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-N-(2,2-dimethylpropyl)-4-N,5-dimethylpyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid 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-N-(2,2-dimethylpropyl)-4-N,5-dimethylpyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-N-(2,2-dimethylpropyl)-4-N,5-dimethylpyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (CID 122516779) is 4-N-(2,2-dimethylpropyl)-4-N,5-dimethylpyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-N-(2,2-dimethylpropyl)-4-N,5-dimethylpyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-N-(2,2-dimethylpropyl)-4-N,5-dimethylpyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is Cc1cnc(N)nc1N(C)CC(C)(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of 4-N-(2,2-dimethylpropyl)-4-N,5-dimethylpyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is ROPVTRMHLWUQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4.C2HF3O2/c1-8-6-13-10(12)14-9(8)15(5)7-11(2,3)4;3-2(4,5)1(6)7/h6H,7H2,1-5H3,(H2,12,13,14);(H,6,7).
What are the key properties of 4-N-(2,2-dimethylpropyl)-4-N,5-dimethylpyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
4-N-(2,2-dimethylpropyl)-4-N,5-dimethylpyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 322.33 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,2-dimethylpropyl)-4-N,5-dimethylpyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 122516779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).