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Basic Information
CAS No.: 102280-35-3
Name: BAQUILOPRIM
Molecular Structure:
Molecular Structure of 102280-35-3 (BAQUILOPRIM)
Formula: C17H20N6
Molecular Weight: 308.3809
Synonyms: 138OU;Baquiloprim;Baquiloprima;5-((2,4-Diamino-5-pyrimidinyl)methyl)-8-(dimethylamino)-7-methylquinoline;
Density: 1.288 g/cm3
Boiling Point: 610.2 °C at 760 mmHg
Flash Point: 322.9 °C
Hazard Symbols: Xn
Risk Codes: 22-36/37/38
Safety: 26
PSA: 93.95000
LogP: 3.31680
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Specification

The IUPAC name of 2,4-Pyrimidinediamine,5-[[8-(dimethylamino)-7-methyl-5-quinolinyl]methyl]- is 5-[[8-(ethylamino)-7-methylquinolin-5-yl]methyl]pyrimidine-2,4-diamine. With the CAS registry number 102280-35-3, it is also named as Baquiloprim. Besides, this chemical is used in veterinary medicine. In addition, its molecular formula is C17H20N6 and its molecular weight is 308.38.

The other characteristics of 2,4-Pyrimidinediamine,5-[[8-(dimethylamino)-7-methyl-5-quinolinyl]methyl]- can be summarized as: (1)ACD/LogP: 1.59; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -0.31; (4)ACD/LogD (pH 7.4): 1.36; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 5.67; (7)ACD/KOC (pH 5.5): 2.19; (8)ACD/KOC (pH 7.4): 104.19; (9)#H bond acceptors: 6; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 48.39 Å2; (13)Index of Refraction: 1.726; (14)Molar Refractivity: 95.22 cm3; (15)Molar Volume: 239.4 cm3; (16)Polarizability: 37.74×10-24cm3; (17)Surface Tension: 70 dyne/cm; (18)Density: 1.288 g/cm3; (19)Flash Point: 322.9 °C; (20)Enthalpy of Vaporization: 90.63 kJ/mol; (21)Boiling Point: 610.2 °C at 760 mmHg; (22)Vapour Pressure: 7.83E-15 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: n1c(N)c(cnc1N)Cc3c2cccnc2c(NCC)c(c3)C
(2)InChI: InChI=1/C17H20N6/c1-3-20-14-10(2)7-11(13-5-4-6-21-15(13)14)8-12-9-22-17(19)23-16(12)18/h4-7,9,20H,3,8H2,1-2H3,(H4,18,19,22,23)
(3)InChIKey: GBMNYEUJXTUAKB-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C17H20N6/c1-3-20-14-10(2)7-11(13-5-4-6-21-15(13)14)8-12-9-22-17(19)23-16(12)18/h4-7,9,20H,3,8H2,1-2H3,(H4,18,19,22,23)
(5)Std. InChIKey: GBMNYEUJXTUAKB-UHFFFAOYSA-N