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Basic Information
CAS No.: 41259-67-0
Name: N4-BUTYL-6-CHLORO-PYRIMIDINE-4,5-DIAMINE
Molecular Structure:
Molecular Structure of 41259-67-0 (N4-BUTYL-6-CHLORO-PYRIMIDINE-4,5-DIAMINE)
Formula: C8H13ClN4
Molecular Weight: 200.67
Synonyms: Pyrimidine, 5-amino-4-butylamino-6-chloro- (6CI);NSC 19203;N4-Butyl-6-chloropyrimidine-4,5-diamine;
Density: 1.261 g/cm3
Boiling Point: 351.7 °C at 760 mmHg
Flash Point: 166.5 °C
PSA: 63.83000
LogP: 2.57840
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Specification

The 4, 5-Pyrimidinediamine, N4-butyl-6-chloro-, with the CAS registry number 41259-67-0, is also known as N4-Butyl-6-chloropyrimidine-4, 5-diamine. This chemical's molecular formula is C8H13ClN4 and molecular weight is 200.67. What's more, its IUPAC name is 4-N-Butyl-6-chloropyrimidine-4, 5-diamine.

Physical properties about 4, 5-Pyrimidinediamine, N4-butyl-6-chloro- are: (1)ACD/LogP: 1.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.94; (4)ACD/LogD (pH 7.4): 3.95; (5)ACD/BCF (pH 5.5): 578.93; (6)ACD/BCF (pH 7.4): 588.89; (7)ACD/KOC (pH 5.5): 3288.18; (8)ACD/KOC (pH 7.4): 3344.75; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 32.26 Å2; (13)Index of Refraction: 1.608; (14)Molar Refractivity: 55.07 cm3; (15)Molar Volume: 159 cm3; (16)Polarizability: 21.83×10-24 cm3; (17)Surface Tension: 56.1 dyne/cm; (18)Density: 1.261 g/cm3; (19)Flash Point: 166.5 °C; (20)Enthalpy of Vaporization: 59.65 kJ/mol; (21)Boiling Point: 351.7 °C at 760 mmHg; (22)Vapour Pressure: 4.03E-05 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Clc1ncnc(NCCCC)c1N
(2) InChI: InChI=1/C8H13ClN4/c1-2-3-4-11-8-6(10)7(9)12-5-13-8/h5H,2-4,10H2,1H3,(H,11,12,13)
(3) InChIKey: BJTOSXADXKQKEW-UHFFFAOYAJ