5-(3,5-Dimethoxy-4-pyrrol-1-yl-benzyl)-pyrimidine-2,4-diamine
Basic information
- CAS
71125-75-2- Standard SMILES
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1-n1cccc1- InChIKey
UKZISKAMNXJJKQ-UHFFFAOYSA-N- Molecular formula
- C17H19N5O2
- Average molar mass
- 325.4 g/mol
- Monoisotopic mass
- 325.15387487
Names & identifiers
- Preferred name
- 5-(3,5-Dimethoxy-4-pyrrol-1-yl-benzyl)-pyrimidine-2,4-diamine
- IUPAC
- 5-[(3,5-dimethoxy-4-pyrrol-1-ylphenyl)methyl]pyrimidine-2,4-diamine
Names & synonyms
CHEMBL48963SCHEMBL10683284DTXSID808781835-(3,5-Dimethoxy-4-pyrrol-1-yl-benzyl)-pyrimidine-2,4-diamineBDBM5012715271125-75-224NH2PYRIMIDIN,5(35MEO-4(1PYRRYL))BENZYL2,4-Diamino-5-(3,5-dimethoxy-4-N-pyrrolbenzyl)pyrimidine5-[(3,5-dimethoxy-4-pyrrol-1-yl-phenyl)methyl]pyrimidine-2,4-diamine5-{[3,5-Dimethoxy-4-(1H-pyrrol-1-yl)phenyl]methyl}pyrimidine-2,4(1H,3H)-diimine
Database identifiers
- CAS
71125-75-2- PubChem CID
- 479079
- DTXSID
DTXSID80878183- ChEMBL
CHEMBL48963- Nikkaji
- J1.608.159K
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 379
Experimental & physicochemical properties
LogP1.78
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Compound notes
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