2-N-benzyl-4-N-butyl-6-methylpyrimidine-2,4-diamine
PubChem CID: 659917
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| Compound Synonyms | TCMDC-123663, SMR000040928, GNF-Pf-1083, MLS000078573, regid858611, 2-N-benzyl-4-N-butyl-6-methylpyrimidine-2,4-diamine, CHEMBL530361, cid_659917, REGID_for_CID_659917, SCHEMBL23094149, BDBM36902, HMS2188L22, STK839685, AKOS005624957, EU-0011378, AB00118670-01, benzyl-[4-(butylamino)-6-methyl-pyrimidin-2-yl]amine, N~2~-benzyl-N~4~-butyl-6-methylpyrimidine-2,4-diamine, N4-butyl-6-methyl-N2-(phenylmethyl)pyrimidine-2,4-diamine |
|---|---|
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Description | 5-hexyl-2-methylpyridine is a member of the class of compounds known as benzylamines. Benzylamines are organic compounds containing benzylamine, which consists of a benzene group attached to an amine group. 5-hexyl-2-methylpyridine is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 5-hexyl-2-methylpyridine can be found in sweet orange, which makes 5-hexyl-2-methylpyridine a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 253.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-N-benzyl-4-N-butyl-6-methylpyrimidine-2,4-diamine |
| Nih Violation | False |
| Class | Benzene and substituted derivatives |
| Xlogp | 4.0 |
| Superclass | Benzenoids |
| Is Pains | False |
| Subclass | Benzylamines |
| Molecular Formula | C16H22N4 |
| Inchi Key | DPOXNTYFLHVMNX-UHFFFAOYSA-N |
| Rotatable Bond Count | 7.0 |
| Synonyms | 5-Hexyl-2-methylpyridine, GNF-PF-1083SID858611 |
| Compound Name | 2-N-benzyl-4-N-butyl-6-methylpyrimidine-2,4-diamine |
| Kingdom | Organic compounds |
| Exact Mass | 270.184 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 270.184 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 270.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Inchi | InChI=1S/C16H22N4/c1-3-4-10-17-15-11-13(2)19-16(20-15)18-12-14-8-6-5-7-9-14/h5-9,11H,3-4,10,12H2,1-2H3,(H2,17,18,19,20) |
| Smiles | CCCCNC1=NC(=NC(=C1)C)NCC2=CC=CC=C2 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Benzylamines |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all