Pyrido[4,3-d]pyrimidine,2,4-dichloro-5,6,7,8-tetrahydro-6-(phenylmethyl)- (778574-06-4)

The 6-Benzyl-2,4-dichloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine, with the CAS registry number 778574-06-4, is also known as Pyrido[4,3-d]pyrimidine, 2,4-dichloro-5,6,7,8-tetrahydro-6-(phenylmethyl)-. It belongs to the product category of Chiral Chemicals. This chemical's molecular formula is C₁₄H₁₃Cl₂N₃ and formula weight is 294.18. What's more, both its IUPAC name and systematic name are the same which is called 6-Benzyl-2,4-dichloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Physical properties about this chemical are: (1)ACD/LogP: 2.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.4; (4)ACD/LogD (pH 7.4): 2.43; (5)#H bond acceptors: 3; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 2; (8)Polar Surface Area: 29.02 Å²; (9)Index of Refraction: 1.632; (10)Molar Refractivity: 77.13 cm³; (11)Molar Volume: 215.9 cm³; (12)Surface Tension: 58.8 dyne/cm; (13)Density: 1.362 g/cm³; (14)Flash Point: 210.2 °C; (15)Enthalpy of Vaporization: 67.83 kJ/mol; (16)Boiling Point: 423.9 °C at 760 mmHg; (17)Vapour Pressure: 2.15E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1CN(CC2=C1N=C(N=C2Cl)Cl)CC3=CC=CC=C3
(2)InChI: InChI=1S/C14H13Cl2N3/c15-13-11-9-19(8-10-4-2-1-3-5-10)7-6-12(11)17-14(16)18-13/h1-5H,6-9H2
(3)InChIKey: VYVJHDWZXQWAFS-UHFFFAOYSA-N