CAS No.178307-42-1,2-PYRIMIDINAMINE, 4-(3,4-DIHYDRO-1-METHYL-2(1H)-ISOQUINOLINYL)-N-(4-FLUOROPHENYL)-5,6-DIMETHYL-, MONOHYDROCHLORIDE Suppliers

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Molecular Structure:
CAS No.:	178307-42-1
Name:	2-PYRIMIDINAMINE, 4-(3,4-DIHYDRO-1-METHYL-2(1H)-ISOQUINOLINYL)-N-(4-FLUOROPHENYL)-5,6-DIMETHYL-, MONOHYDROCHLORIDE

Formula:	C₂₂H₂₃FN₄^.HCl
Molecular Weight:	398.911
Synonyms:	2-Pyrimidinamine,4-(3,4-dihydro-1-methyl-2(1H)-isoquinolinyl)-N-(4-fluorophenyl)-5,6-dimethyl-,monohydrochloride (9CI);5,6-dimethyl-2-(4-fluorophenylamino)-4-(1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)pyrimidinehydrochloride;SB 641257 hydrochloride;SB 641257A;YH 1885;
Melting Point:	205-208°
Boiling Point:	559.3 °C at 760 mmHg
Flash Point:	292.1 °C
PSA:	41.05000
LogP:	6.03980

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Specification

The 2-Pyrimidinamine,4-(3,4-dihydro-1-methyl-2(1H)-isoquinolinyl)-N-(4-fluorophenyl)-5,6-dimethyl-,hydrochloride (1:1), with the CAS registry number 178307-42-1, is also known as 5,6-Dimethyl-2-(4-fluorophenylamino)-4-(1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)pyrimidine hydrochloride. It belongs to the product categories of Aromatics; Heterocycles; Intermediates & Fine Chemicals; Pharmaceuticals. This chemical's molecular formula is C₂₂H₂₄ClFN₄ and molecular weight is 398.90. What's more, its IUPAC name is called N-(4-Fluorophenyl)-4,5-dimethyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine hydrochloride.

Physical properties about 2-Pyrimidinamine,4-(3,4-dihydro-1-methyl-2(1H)-isoquinolinyl)-N-(4-fluorophenyl)-5,6-dimethyl-,hydrochloride (1:1) are: (1)ACD/LogP: 5.292; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 4; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 32.26 Å²; (7)Flash Point: 292.1 °C; (8)Enthalpy of Vaporization: 84.16 kJ/mol; (9)Boiling Point: 559.3 °C at 760 mmHg; (10)Vapour Pressure: 1.53E-12 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Cl.Fc1ccc(cc1)Nc2nc(c(c(n2)N4C(c3c(cccc3)CC4)C)C)C
(2) InChI: InChI=1S/C22H23FN4.ClH/c1-14-15(2)24-22(25-19-10-8-18(23)9-11-19)26-21(14)27-13-12-17-6-4-5-7-20(17)16(27)3;/h4-11,16H,12-13H2,1-3H3,(H,24,25,26);1H
(3) InChIKey: MALPZYQJEDBIAK-UHFFFAOYSA-N