CAS 199463-20-2 4-Chloro-N-(4-fluorophenyl)-5,6-dimethylpyrimidin-2-amine (HCID 9992376)

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Basic information

CAS: 199463-20-2
Standard SMILES: Cc1nc(Nc2ccc(F)cc2)nc(Cl)c1C
InChIKey: GXCRXDFXVDTHGZ-UHFFFAOYSA-N
Molecular formula: C12H11ClFN3
Average molar mass: 251.69 g/mol
Monoisotopic mass: 251.0625532

Names & identifiers

Preferred name: 4-Chloro-N-(4-fluorophenyl)-5,6-dimethylpyrimidin-2-amine
IUPAC: 4-chloro-N-(4-fluorophenyl)-5,6-dimethylpyrimidin-2-amine
English name: 4-Chloro-5,6-dimethyl-2-(4-fluorophenylamino)pyrimidine
Molecular formula: C12H11ClFN3
Molecular weight: 251.69

Names & synonyms

199463-20-24-Chloro-N-(4-fluorophenyl)-5,6-dimethylpyrimidin-2-amine2-Pyrimidinamine, 4-chloro-N-(4-fluorophenyl)-5,6-dimethyl-4-chloro-2-(4-fluorophenylamino)-5,6-dimethylpyrimidineMFCD16993806SCHEMBL7257793DTXSID50433844GXCRXDFXVDTHGZ-UHFFFAOYSA-N4-chloro-N-(4-fluorophenyl)-5,6-dimethyl-pyrimidin-2-amineAKOS024262431SB58859AS-92043

Show more names

4-Chloro-5,6-dimethyl-2-(4-fluorophenylamino)pyrimidine4-chloro-N-(4-fluorophenyl)-5,6-dimethyl-2-Pyrimidinamine

DA-23116FC103037SY387446CS-0449227H27308F771673

Database identifiers

CAS: 199463-20-2
PubChem CID: 9992376
DTXSID: DTXSID50433844

Properties

Computed structural properties

XLogP: 3.9
Topological polar surface area: 37.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 17
Formal charge: 0
Complexity: 246

Physicochemical properties

Boiling point: 398.7 · 398.7±52.0 °C(Predicted)
Density: 1.32 · 1.320±0.06 g/cm3 (20 ºC 760 Torr)
pka: 3.86 · 3.86±0.10(Predicted)
InChI: InChI=1S/C12H11ClFN3/c1-7-8(2)15-12(17-11(7)13)16-10-5-3-9(14)4-6-10/h3-6H,1-2H3,(H,15,16,17)
InChIKey: GXCRXDFXVDTHGZ-UHFFFAOYSA-N
SMILES: C1(NC2=CC=C(F)C=C2)=NC(C)=C(C)C(Cl)=N1