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280570-45-8

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Basic Information
CAS No.: 280570-45-8
Name: VUF 5574
Article Data: 2
Molecular Structure:
Molecular Structure of 280570-45-8 (VUF 5574)
Formula: C21H17N5O2
Molecular Weight: 371.398
Synonyms: N-(2-METHOXYPHENYL)-N-[2-(3-PYRIDINYL)-4-QUINAZOLINYL]-UREA;N-(2-METHOXYPHENYL)-N'-[2-(3-PYRINDINYL)-4-QUINAZOLINYL]-UREA;
Density: 1.36 g/cm3
Melting Point: 257-258 °C
Boiling Point: 444.8 °C at 760 mmHg
Flash Point: 222.8 °C
Safety: 22-24/25
PSA: 89.03000
LogP: 4.49040
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Specification

The VUF 5574 is an organic compound with the formula C21H17N5O2. The systematic name of this chemical is 1-(2-methoxyphenyl)-3-(2-pyridin-3-ylquinazolin-4-yl)urea. With the CAS registry number 280570-45-8, it is also named as Urea, N-(2-methoxyphenyl)-N'-[2-(3-pyridinyl)-4-quinazolinyl]-. The product's category is Adenosine Receptor.

Physical properties about VUF 5574 are: (1)ACD/LogP: 2.54; (2)ACD/LogD (pH 5.5): 2.54; (3)ACD/LogD (pH 7.4): 2.5; (4)ACD/BCF (pH 5.5): 50.01; (5)ACD/BCF (pH 7.4): 45.74; (6)ACD/KOC (pH 5.5): 572.05; (7)ACD/KOC (pH 7.4): 523.18; (8)#H bond acceptors: 7; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 71.45 Å2; (12)Index of Refraction: 1.725; (13)Molar Refractivity: 108.45 cm3; (14)Molar Volume: 272.9 cm3; (15)Polarizability: 42.99×10-24cm3; (16)Surface Tension: 67.3 dyne/cm; (17)Density: 1.36 g/cm3; (18)Flash Point: 222.8 °C; (19)Enthalpy of Vaporization: 70.27 kJ/mol; (20)Boiling Point: 444.8 °C at 760 mmHg; (21)Vapour Pressure: 4.14E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Nc1ccccc1OC)Nc3nc(nc2c3cccc2)c4cccnc4
(2)InChI: InChI=1/C21H17N5O2/c1-28-18-11-5-4-10-17(18)24-21(27)26-20-15-8-2-3-9-16(15)23-19(25-20)14-7-6-12-22-13-14/h2-13H,1H3,(H2,23,24,25,26,27)
(3)InChIKey: YRAFEJSZTVWUMD-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C21H17N5O2/c1-28-18-11-5-4-10-17(18)24-21(27)26-20-15-8-2-3-9-16(15)23-19(25-20)14-7-6-12-22-13-14/h2-13H,1H3,(H2,23,24,25,26,27)
(5)Std. InChIKey: YRAFEJSZTVWUMD-UHFFFAOYSA-N