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Urea, N′-[(4-Amino-2-Methyl-5-Pyrimidinyl)Methyl]-N-(2-Chloroethyl)-N-Nitroso-, Hydrochloride (1:1)
CAS: 55661-38-6 | C9H14Cl2N6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
55661-38-6
Molecular Formula:
C9H14Cl2N6O2
Molecular Mass:
309.16 g/mol
Names and Synonyms:
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-, hydrochloride (1:1)
Urea, N′-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-(2-chloroethyl)-N-nitroso-, monohydrochloride
ACNU
Nimustine hydrochloride
NSC-D 245382
1-(4-Amino-2-methylpyrimidin-5-yl)methyl-3-(2-chloroethyl)-3-nitrosourea hydrochloride
Nidran
Identifiers:
SMILES:
Cc1ncc(CN=C(O)N(CCCl)N=O)c(=N)[nH]1.Cl
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 309.16 g/mol | CAS Common Chemistry |
| 309.15699999999987 g/mol | RDKit | |
| 308.055529048 g/mol | RDKit | |
| Canonical SMILES | Cl.O=NN(C(=O)NCC1=CN=C(N=C1N)C)CCCl | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=KPMKNHGAPDCYLP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Urea, N′-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-(2-chloroethyl)-N-nitroso-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 117.78999999999999 Ų | RDKit |
| LogP | 1.25559 | RDKit |
| Molar Refractivity | 73.4162 | RDKit |
