Basic information
- CAS
172797-74-9- Standard SMILES
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCNc1ccc([N+](=O)[O-])cc1- InChIKey
CNCZXJNXDKNYKA-UHFFFAOYSA-N- Molecular formula
- C22H26N6O5
- Average molar mass
- 454.5 g/mol
- Monoisotopic mass
- 454.19646795
Names & identifiers
- Preferred name
- 5-[[3,5-Dimethoxy-4-[3-(4-nitroanilino)propoxy]phenyl]methyl]pyrimidine-2,4-diamine
- IUPAC
- 5-[[3,5-dimethoxy-4-[3-(4-nitroanilino)propoxy]phenyl]methyl]pyrimidine-2,4-diamine
Names & synonyms
NSC6897205-[[3,5-dimethoxy-4-[3-(4-nitroanilino)propoxy]phenyl]methyl]pyrimidine-2,4-diamine5-({3,5-Dimethoxy-4-[3-(4-nitroanilino)propoxy]phenyl}methyl)pyrimidine-2,4-diamineCHEMBL1990711DTXSID501123252NSC-689720172797-74-9NCI60_0322795-[[3,5-Dimethoxy-4-[3-[(4-nitrophenyl)amino]propoxy]phenyl]methyl]-2,4-pyrimidinediamine2,4-Diamino-5-(4-(3-(4-(hydroxy(oxido)amino)anilino)propoxy)-3,5-dimethoxybenzyl)pyrimidine
Database identifiers
- CAS
172797-74-9- PubChem CID
- 391102
- DTXSID
DTXSID501123252- ChEMBL
CHEMBL1990711- Nikkaji
- J701.089C
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 163 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 10
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 574
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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