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89446-33-3 | 2,4-Pyrimidinediamine, 5-(benzo[b]thien-3-ylmethyl)-
CAS No: 89446-33-3 Catalog No: AG0044F6 MDL No:
Product Description
Catalog Number:
AG0044F6
Chemical Name:
2,4-Pyrimidinediamine, 5-(benzo[b]thien-3-ylmethyl)-
CAS Number:
89446-33-3
Molecular Formula:
C13H12N4S
Molecular Weight:
256.3262
IUPAC Name:
5-(1-benzothiophen-3-ylmethyl)pyrimidine-2,4-diamine
InChI:
InChI=1S/C13H12N4S/c14-12-8(6-16-13(15)17-12)5-9-7-18-11-4-2-1-3-10(9)11/h1-4,6-7H,5H2,(H4,14,15,16,17)
InChI Key:
KRGPQLWYEBSYBB-UHFFFAOYSA-N
SMILES:
Nc1ncc(c(n1)N)Cc1csc2c1cccc2
Properties
Complexity:
288
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
256.078g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
256.327g/mol
Monoisotopic Mass:
256.078g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
106A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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