4-N-(3-aminopropyl)-2-N-(2,2-dimethylpropyl)pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)

C16H25F6N5O4 — CID 155512724

IUPAC4-N-(3-aminopropyl)-2-N-(2,2-dimethylpropyl)pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)(C)CNc1nccc(NCCCN)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C12H23N5.2C2HF3O2/c1-12(2,3)9-16-11-15-8-5-10(17-11)14-7-4-6-13;2*3-2(4,5)1(6)7/h5,8H,4,6-7,9,13H2,1-3H3,(H2,14,15,16,17);2*(H,6,7)
InChIKeyGIRGUQPPFMSNOH-UHFFFAOYSA-N
MW465.40 g/mol
LogP2.96
Rot. Bonds6

About 4-N-(3-aminopropyl)-2-N-(2,2-dimethylpropyl)pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)

4-N-(3-aminopropyl)-2-N-(2,2-dimethylpropyl)pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155512724) has the molecular formula C16H25F6N5O4 and a molecular weight of 465.40 g/mol. Its IUPAC name is 4-N-(3-aminopropyl)-2-N-(2,2-dimethylpropyl)pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-N-(3-aminopropyl)-2-N-(2,2-dimethylpropyl)pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155512724
Molecular FormulaC16H25F6N5O4
Molecular Weight465.40 g/mol
Exact Mass465.18
IUPAC Name4-N-(3-aminopropyl)-2-N-(2,2-dimethylpropyl)pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)(C)CNc1nccc(NCCCN)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C12H23N5.2C2HF3O2/c1-12(2,3)9-16-11-15-8-5-10(17-11)14-7-4-6-13;2*3-2(4,5)1(6)7/h5,8H,4,6-7,9,13H2,1-3H3,(H2,14,15,16,17);2*(H,6,7)
InChIKeyGIRGUQPPFMSNOH-UHFFFAOYSA-N
XLogP2.96
TPSA150.46 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.40
LogP ≤ 52.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-N-(3-aminopropyl)-2-N-(2,2-dimethylpropyl)pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-N-(3-aminopropyl)-2-N-(2,2-dimethylpropyl)pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid) (CID 155512724) is 4-N-(3-aminopropyl)-2-N-(2,2-dimethylpropyl)pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-N-(3-aminopropyl)-2-N-(2,2-dimethylpropyl)pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-N-(3-aminopropyl)-2-N-(2,2-dimethylpropyl)pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid) is CC(C)(C)CNc1nccc(NCCCN)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-N-(3-aminopropyl)-2-N-(2,2-dimethylpropyl)pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is GIRGUQPPFMSNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5.2C2HF3O2/c1-12(2,3)9-16-11-15-8-5-10(17-11)14-7-4-6-13;2*3-2(4,5)1(6)7/h5,8H,4,6-7,9,13H2,1-3H3,(H2,14,15,16,17);2*(H,6,7).
What are the key properties of 4-N-(3-aminopropyl)-2-N-(2,2-dimethylpropyl)pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)?
4-N-(3-aminopropyl)-2-N-(2,2-dimethylpropyl)pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 465.40 g/mol, XLogP of 2.96, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-aminopropyl)-2-N-(2,2-dimethylpropyl)pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155512724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).