2,5-Dichloro-N-(2-(isopropylthio)phenyl)pyrimidin-4-amine
Properties
- Molecular formula
- C13H13Cl2N3S
- Molar mass
- 314.23 g/mol
- Exact mass
- 313.0207 Da
- logP
- 5.03Crippen estimate
- Polar surface area
- 37.8 Ų
- H-bond donors / acceptors
- 1 / 4
- Rotatable bonds
- 4
Hazards
No GHS classification is on file for this compound. That is not evidence that it is harmless.
Identifiers
CAS number
1632485-14-3SMILES
CC(C)SC1=CC=CC=C1NC2=NC(=NC=C2Cl)ClInChIKey
XBNWAVDIFJHCOK-UHFFFAOYSA-NInChI
InChI=1S/C13H13Cl2N3S/c1-8(2)19-11-6-4-3-5-10(11)17-12-9(14)7-16-13(15)18-12/h3-8H,1-2H3,(H,16,17,18)Characterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.74 (s, 1H), 7.23 (dd, J = 7.7, 1.6 Hz, 1H), 7.07 (m, J = 7.7, 1.6 Hz, 1H), 6.96 (m, J = 7.7, 1.6 Hz, 1H), 6.91 (td, J = 7.7, 1.6 Hz, 1H), 3.60 (br s, 1H), 3.20 (sept, J = 7.0 Hz, 1H), 1.31 (d, J = 7.0 Hz, 6H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 172.7, 163.6, 158.9, 141.2, 127.9, 127.4, 125.6, 121.3, 118.1, 115.6, 26.5, 26.5.[M + H]+
[M + H]+ Calcd for C13H14Cl2N3S 314.0280[M + Na]+
[M + Na]+ Calcd for C13H13Cl2N3NaS 336.0099[M − H]−
[M − H]− Calcd for C13H12Cl2N3S 312.0134Elemental analysis
Anal. Calcd for C13H13Cl2N3S: C, 49.69; H, 4.17; N, 13.37; S, 10.20.Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
1 name
- 2,5-Dichloro-N-[2-[(1-methylethyl)thio]phenyl]-4-pyrimidinamine
Work with 2,5-Dichloro-N-(2-(isopropylthio)phenyl)pyrimidin-4-amine
Similar compounds
(2-((2,5-Dichloropyrimidin-4-yl)amino)phenyl)dimethylphosphine oxide1197953-49-356 % similar
2,4,5-Trichloropyrimidine5750-76-532 % similar
2,5-Dichloropyrimidin-4-amine89180-51-830 % similar
Phenothiazine92-84-230 % similar
2-((5-Chloro-2-((2-methoxy-4-morpholin-4-ylphenyl)amino)pyrimidin-4-yl)amino)-N-methylbenzamide761437-28-930 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.