Basic information
- CAS
76167-77-6- Standard SMILES
c1cnc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1- InChIKey
HSPSMJLOWFXYAL-UHFFFAOYSA-N- Molecular formula
- C17H20N4O2
- Average molar mass
- 312.37 g/mol
- Monoisotopic mass
- 312.15862589
Names & identifiers
- Preferred name
- 1,3-Benzodioxole, 5-(4-((2-pyrimidinyl)amino)piperidinomethyl)-
- IUPAC
- N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]pyrimidin-2-amine
Names & synonyms
76167-77-61,3-BENZODIOXOLE, 5-(4-((2-PYRIMIDINYL)AMINO)PIPERIDINOMETHYL)-5-(4-((2-Pyrimidinyl)amino)piperidinomethyl)-1,3-benzodioxoleDTXSID90227027RefChem:217877DTXCID90149518N-{1-[(2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}pyrimidin-2-amine
Database identifiers
- CAS
76167-77-6- PubChem CID
- 53458
- DTXSID
DTXSID90227027- Nikkaji
- J71.480A
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 59.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 370
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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