4-N-(2-aminoethyl)-2-N-(2,2-dimethylpropyl)pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)

C15H23F6N5O4 — CID 155567107

IUPAC4-N-(2-aminoethyl)-2-N-(2,2-dimethylpropyl)pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)(C)CNc1nccc(NCCN)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C11H21N5.2C2HF3O2/c1-11(2,3)8-15-10-14-6-4-9(16-10)13-7-5-12;2*3-2(4,5)1(6)7/h4,6H,5,7-8,12H2,1-3H3,(H2,13,14,15,16);2*(H,6,7)
InChIKeyIDMSKUFQFIZZEM-UHFFFAOYSA-N
MW451.37 g/mol
LogP2.57
Rot. Bonds5

About 4-N-(2-aminoethyl)-2-N-(2,2-dimethylpropyl)pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)

4-N-(2-aminoethyl)-2-N-(2,2-dimethylpropyl)pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155567107) has the molecular formula C15H23F6N5O4 and a molecular weight of 451.37 g/mol. Its IUPAC name is 4-N-(2-aminoethyl)-2-N-(2,2-dimethylpropyl)pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-N-(2-aminoethyl)-2-N-(2,2-dimethylpropyl)pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155567107
Molecular FormulaC15H23F6N5O4
Molecular Weight451.37 g/mol
Exact Mass451.17
IUPAC Name4-N-(2-aminoethyl)-2-N-(2,2-dimethylpropyl)pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)(C)CNc1nccc(NCCN)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C11H21N5.2C2HF3O2/c1-11(2,3)8-15-10-14-6-4-9(16-10)13-7-5-12;2*3-2(4,5)1(6)7/h4,6H,5,7-8,12H2,1-3H3,(H2,13,14,15,16);2*(H,6,7)
InChIKeyIDMSKUFQFIZZEM-UHFFFAOYSA-N
XLogP2.57
TPSA150.46 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.37
LogP ≤ 52.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 4-N-(2-aminoethyl)-2-N-(2,2-dimethylpropyl)pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

H4R partial agonist UR-DEBa176
CID 155513611
N-(2,2-dimethylpropyl)-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155516421
4-N-(3-aminopropyl)-2-N-(2,2-dimethylpropyl)pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)
CID 155512724
2-[(3R)-1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]guanidine;bis(2,2,2-trifluoroacetic acid)
CID 155517879
4-[(3R)-3-aminopyrrolidin-1-yl]-N-(2,2-dimethylpropyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155525278
N-(2,2-dimethylpropyl)-4-piperazin-1-ylpyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155539096
N-(2,2-dimethylpropyl)-4-[(3R)-3-[methyl(tritritiomethyl)amino]pyrrolidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155539458
4-(1,4-diazepan-1-yl)-N-(2,2-dimethylpropyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155541279
N-(2,2-dimethylpropyl)-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155546798
N-(2,2-dimethylpropyl)-4-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155552060
4-[2-(2,2-Dimethylpropylamino)pyrimidin-4-yl]piperazine-1-carboximidamide;bis(2,2,2-trifluoroacetic acid)
CID 155552101
2-N-(2,2-dimethylpropyl)-4-N-pyrrolidin-3-ylpyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)
CID 155552340

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-aminoethyl)-2-N-(2,2-dimethylpropyl)pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-N-(2-aminoethyl)-2-N-(2,2-dimethylpropyl)pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid) (CID 155567107) is 4-N-(2-aminoethyl)-2-N-(2,2-dimethylpropyl)pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-N-(2-aminoethyl)-2-N-(2,2-dimethylpropyl)pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-N-(2-aminoethyl)-2-N-(2,2-dimethylpropyl)pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid) is CC(C)(C)CNc1nccc(NCCN)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-N-(2-aminoethyl)-2-N-(2,2-dimethylpropyl)pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IDMSKUFQFIZZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5.2C2HF3O2/c1-11(2,3)8-15-10-14-6-4-9(16-10)13-7-5-12;2*3-2(4,5)1(6)7/h4,6H,5,7-8,12H2,1-3H3,(H2,13,14,15,16);2*(H,6,7).
What are the key properties of 4-N-(2-aminoethyl)-2-N-(2,2-dimethylpropyl)pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)?
4-N-(2-aminoethyl)-2-N-(2,2-dimethylpropyl)pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 451.37 g/mol, XLogP of 2.57, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-aminoethyl)-2-N-(2,2-dimethylpropyl)pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155567107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).