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123427-18-9 | Morpholine, 4,4'-[1,3-propanediylbis[thio(6-methyl-2,4-pyrimidinediyl)]]bis- (9CI)
CAS No: 123427-18-9 Catalog No: AG000KJM MDL No:
Product Description
Catalog Number:
AG000KJM
Chemical Name:
Morpholine, 4,4'-[1,3-propanediylbis[thio(6-methyl-2,4-pyrimidinediyl)]]bis- (9CI)
CAS Number:
123427-18-9
Molecular Formula:
C21H30N6O2S2
Molecular Weight:
462.6319
IUPAC Name:
1,3-bis(4-methyl-6-morpholin-2-ylpyrimidin-2-yl)propane-1,3-dithiol
InChI:
InChI=1S/C21H30N6O2S2/c1-12-7-14(16-10-22-3-5-28-16)26-20(24-12)18(30)9-19(31)21-25-13(2)8-15(27-21)17-11-23-4-6-29-17/h7-8,16-19,22-23,30-31H,3-6,9-11H2,1-2H3
InChI Key:
PIMIHZIEVDTJNQ-UHFFFAOYSA-N
SMILES:
Cc1nc(SCCCSc2nc(C)cc(n2)N2CCOCC2)nc(c1)N1CCOCC1
Properties
Complexity:
518
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
462.187g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
462.631g/mol
Monoisotopic Mass:
462.187g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
96.1A^2
Undefined Atom Stereocenter Count:
4
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.2
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