chempirical

Nimustine

C9H13ClN6O2CAS 42471-28-3272.69 g/mol

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NHNONClNONHHN
Alkyl halide

Properties

Molecular formula
C9H13ClN6O2
Molar mass
272.69 g/mol
Exact mass
272.0789 Da
Melting point
125 °C (decomposes)
logP
0.83Crippen estimate
Polar surface area
117.8 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
5

Identifiers

CAS number
42471-28-3
SMILES
Cc1ncc(CN=C(O)N(CCCl)N=O)c(=N)[nH]1
InChIKey
VFEDRRNHLBGPNN-UHFFFAOYSA-N
InChI
InChI=1S/C9H13ClN6O2/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)

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Names and synonyms

4 names
  • Urea, N′-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-(2-chloroethyl)-N-nitroso-
  • N′-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-N-(2-chloroethyl)-N-nitrosourea
  • NSC 245382
  • 1-(4-Amino-2-methyl-5-pyrimidinyl)methyl-3-(2-chloroethyl)-3-nitrosourea

Work with Nimustine

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

1-(4-Amino-2-methylpyrimidin-5-yl)methyl-3-(2-chloroethyl)-3-nitrosourea hydrochloride55661-38-694 % similar Carmustine154-93-845 % similar Toxopyrimidine73-67-643 % similar 4-Amino-2-methyl-5-pyrimidinemethanamine95-02-340 % similar Thiamine disulfide67-16-337 % similar Lomustine13010-47-437 % similar Ranimustine58994-96-036 % similar Prosultiamine59-58-533 % similar

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

Elsewhere

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