chempirical

1-(4-Amino-2-methylpyrimidin-5-yl)methyl-3-(2-chloroethyl)-3-nitrosourea hydrochloride

C9H14Cl2N6O2CAS 55661-38-6309.15 g/mol

Open in Covalent MOL file
NHNONClNONHHNHCl
Alkyl halide

Properties

Molecular formula
C9H14Cl2N6O2
Molar mass
309.15 g/mol
Exact mass
308.0555 Da
logP
1.26Crippen estimate
Polar surface area
117.8 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
5

Identifiers

CAS number
55661-38-6
SMILES
Cc1ncc(CN=C(O)N(CCCl)N=O)c(=N)[nH]1.Cl
InChIKey
KPMKNHGAPDCYLP-UHFFFAOYSA-N
InChI
InChI=1S/C9H13ClN6O2.ClH/c1-6-12-4-7(8(11)14-6)5-13-9(17)16(15-18)3-2-10;/h4H,2-3,5H2,1H3,(H,13,17)(H2,11,12,14);1H

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Names and synonyms

6 names
  • Urea, N′-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-(2-chloroethyl)-N-nitroso-, hydrochloride (1:1)
  • Urea, N′-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-(2-chloroethyl)-N-nitroso-, monohydrochloride
  • ACNU
  • Nimustine hydrochloride
  • NSC-D 245382
  • Nidran

Work with 1-(4-Amino-2-methylpyrimidin-5-yl)methyl-3-(2-chloroethyl)-3-nitrosourea hydrochloride

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Nimustine42471-28-394 % similar Carmustine154-93-843 % similar Toxopyrimidine73-67-640 % similar 4-Amino-2-methyl-5-pyrimidinemethanamine95-02-338 % similar Thiamine disulfide67-16-336 % similar Lomustine13010-47-435 % similar Ranimustine58994-96-034 % similar Prosultiamine59-58-532 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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