Diethyl 2,2'-(octane-1,8-diylbis(azanediyl))bis(6-oxo-1,6-dihydropyrimidine-5-carboxylate)
Basic information
- CAS
92736-12-4- Standard SMILES
CCOC(=O)c1cnc(NCCCCCCCCNc2ncc(C(=O)OCC)c(=O)[nH]2)[nH]c1=O- InChIKey
LCRRLBLWHVDMPB-UHFFFAOYSA-N- Molecular formula
- C22H32N6O6
- Average molar mass
- 476.5 g/mol
- Monoisotopic mass
- 476.23833276
Names & identifiers
- Preferred name
- Diethyl 2,2'-(octane-1,8-diylbis(azanediyl))bis(6-oxo-1,6-dihydropyrimidine-5-carboxylate)
- IUPAC
- ethyl 2-[8-[(5-ethoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)amino]octylamino]-6-oxo-1H-pyrimidine-5-carboxylate
- English name
- ethyl 2-[8-[(5-ethoxycarbonyl-4-oxo-3H-pyrimidin-2-yl)amino]octylamino ]-4-oxo-3H-pyrimidine-5-carboxylate
- Molecular formula
- C22H32N6O6
- Molecular weight
- 476.53
Names & synonyms
92736-12-4Diethyl 2,2'-(octane-1,8-diylbis(azanediyl))bis(6-oxo-1,6-dihydropyrimidine-5-carboxylate)Diethyl 2,2'-[octane-1,8-diylbis(azanediyl)]bis(6-oxo-1,6-dihydropyrimidine-5-carboxylate)NSC316072DTXSID30317471NSC-316072Diethyl 2,2'-(octane-1,8-diyldiazanediyl)bis(6-oxo-1,6-dihydropyrimidine-5-carboxylate)5-Pyrimidinecarboxylic acid, 2,2'-(1,8-octanediyldiimino)bis[1,4-dihydro-4-oxo-, diethyl ester (9CI)ethyl 2-[8-[(5-ethoxycarbonyl-4-oxo-3H-pyrimidin-2-yl)amino]octylamino ]-4-oxo-3H-pyrimidine-5-carboxylate
Database identifiers
- CAS
92736-12-4- PubChem CID
- 330112
- DTXSID
DTXSID30317471
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 160 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 17
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 820
Physicochemical properties
- Melting point
- 280 °C · >280 °C
- Density
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- pka
- 7.87 · 7.87±0.50(Predicted)
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Compound notes
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