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| CAS No.: | 841290-80-0 |
|---|---|
| Name: | R-406 |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C22H23FN6O5 |
| Molecular Weight: | 470.46 |
| Synonyms: | 6-[[5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]-4-pyrimidinyl]amino]-2,2-dimethyl-2H-Pyrido[3,2-b]-1,4-oxazin-3(4H)-one;2H-pyrido[3,2-β]-1,4-oxazin-3(4H)-one, 6-[[5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]-4-pyrimidinyl]amino]-2,2-dimethyl-; |
| EINECS: | 617-533-5 |
| Density: | 1.358 g/cm3 |
| PSA: | 128.75000 |
| LogP: | 3.91720 |
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Specification
The R-406, with the CAS registry number 841290-80-0, is also known as 2H-Pyrido[3,2-β]-1,4-oxazin-3(4H)-one,6-[[5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]-4-pyrimidinyl]amino]-2,2-dimethyl-. This chemical's molecular formula is C22H23FN6O5 and molecular weight is 470.46. What's more, its systematic name is 6-({5-Fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}amino)-2,2-dimethyl-2H-pyrido[3,2-β][1,4]oxazin-3(4H)-one.
Physical properties about R-406 are: (1)ACD/LogP: 4.32; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.32; (4)ACD/LogD (pH 7.4): 4.32; (5)ACD/BCF (pH 5.5): 1133.35; (6)ACD/BCF (pH 7.4): 1135.04; (7)ACD/KOC (pH 5.5): 5341.57; (8)ACD/KOC (pH 7.4): 5349.56; (9)#H bond acceptors: 11; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 102.38 Å2; (13)Index of Refraction: 1.617; (14)Molar Refractivity: 121.27 cm3; (15)Molar Volume: 346.2 cm3; (16)Surface Tension: 57.4 dyne/cm; (17)Density: 1.358 g/cm3.
You can still convert the following datas into molecular structure:
(1) SMILES: Fc1cnc(nc1Nc2nc3NC(=O)C(Oc3cc2)(C)C)Nc4cc(OC)c(OC)c(OC)c4
(2) InChI: InChI=1/C22H23FN6O5/c1-22(2)20(30)28-19-13(34-22)6-7-16(27-19)26-18-12(23)10-24-21(29-18)25-11-8-14(31-3)17(33-5)15(9-11)32-4/h6-10H,1-5H3,(H3,24,25,26,27,28,29,30)
(3) InChIKey: NHHQJBCNYHBUSI-UHFFFAOYAR