Basic information
- CAS
73840-54-7- Standard SMILES
Nc1c(Cl)ncnc1NCCc1ccccc1- InChIKey
WPZRECFJUHBCHG-UHFFFAOYSA-N- Molecular formula
- C12H13ClN4
- Average molar mass
- 248.71 g/mol
- Monoisotopic mass
- 248.0828741
Names & identifiers
- Preferred name
- Pyrimidine, 5-amino-6-chloro-4-(phenethylamino)-
- IUPAC
- 6-chloro-4-N-(2-phenylethyl)pyrimidine-4,5-diamine
- English name
- N-Phenethyl-6-chloropyrimidine-4,5-diamine
- Molecular formula
- C12H13ClN4
- Molecular weight
- 248.71
Names & synonyms
73840-54-7Pyrimidine, 5-amino-6-chloro-4-(phenethylamino)-NSC 1001266-Chloro-5-amino-4-(2-phenylethylamino)pyrimidine4,5-Pyrimidinediamine, 6-chloro-N4-(2-phenylethyl)-Pyrimidine-4,5-diamine, 6-chloro-N(sup 4)-phenethyl-DTXSID30224414RefChem:377666DTXCID301469054,5-Pyrimidinediamine, 6-chloro-N4-(2-phenylethyl)-(9CI)6-chloro-4-N-(2-phenylethyl)pyrimidine-4,5-diamineN-Phenethyl-6-chloropyrimidine-4,5-diamine
Show more names
6-Chloro-4-phenethylaminopyrimidin-5-amine4-(Phenethylamino)-6-chloro-5-pyrimidinamine6-Chloro-N4-phenethyl-pyriMidine-4,5-diaMine
6-chloro-n4-(2-phenylethyl)pyrimidine-4,5-diamineNSC100126SCHEMBL3111587WPZRECFJUHBCHG-UHFFFAOYSA-N4, 6-chloro-N4-(2-phenylethyl)-AKOS002918040NSC-100126Pyrimidine-4, 6-chloro-N(sup 4)-phenethyl-
Database identifiers
- CAS
73840-54-7
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 63.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 221
Physicochemical properties
- Boiling point
- 459.5 · 459.5±45.0 °C(Predicted)
- Density
- 1.331 · 1.331±0.06 g/cm3(Predicted)
- pka
- 2.63 · 2.63±0.10(Predicted)
Chemistry & industry
Suppliers1 total
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Related reactions
3 records
Compound notes
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