1-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-3-(2-chloroethyl)urea
Basic information
- CAS
42471-43-2- Standard SMILES
Cc1ncc(CNC(=O)NCCCl)c(N)n1- InChIKey
AKMQXFBFIPHWHT-UHFFFAOYSA-N- Molecular formula
- C9H14ClN5O
- Average molar mass
- 243.69 g/mol
- Monoisotopic mass
- 243.0886878
Names & identifiers
- Preferred name
- 1-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-3-(2-chloroethyl)urea
- IUPAC
- 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-(2-chloroethyl)urea
- English name
- 3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-1-(2-chloroethyl)urea
- Molecular formula
- C9H14ClN5O
- Molecular weight
- 243.69
Names & synonyms
42471-43-21-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-(2-chloroethyl)urea1-((4-Amino-2-methylpyrimidin-5-yl)methyl)-3-(2-chloroethyl)ureaN-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-N'-(2-chloroethyl)urea3-[(4-AMINO-2-METHYL-PYRIMIDIN-5-YL)METHYL]-1-(2-CHLOROETHYL)UREANSC290810SCHEMBL11701692DTXSID20314994NSC-290810Hydrochloric NiMustine1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-(2-chloroethyl)...1-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-1-(2-chloroethyl)urea
Show more names
N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-(2-chloroethyl)ureaUrea, N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N'-(2-chloroethyl)-
Database identifiers
- CAS
42471-43-2- PubChem CID
- 324689
- DTXSID
DTXSID20314994- Nikkaji
- J27.932C
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 92.9 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 228
Physicochemical properties
- Boiling point
- 523.4 · 523.4±50.0 °C(Predicted)
- Density
- 1.307 · 1.307±0.06 g/cm3(Predicted)
- pka
- 12.68 · 12.68±0.46(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…