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Home > Other Heterocycles > 286943-13-3
286943-13-3 | 2,5-Diazabicyclo[2.2.1]heptane, 2-(5-pyrimidinyl)-, (1S,4S)-
CAS No: 286943-13-3 Catalog No: AG002W3J MDL No:
Product Description
Catalog Number:
AG002W3J
Chemical Name:
2,5-Diazabicyclo[2.2.1]heptane, 2-(5-pyrimidinyl)-, (1S,4S)-
CAS Number:
286943-13-3
Molecular Formula:
C9H12N4
Molecular Weight:
176.2184
IUPAC Name:
(1S,4S)-2-pyrimidin-5-yl-2,5-diazabicyclo[2.2.1]heptane
InChI:
InChI=1S/C9H12N4/c1-7-5-13(8(1)4-12-7)9-2-10-6-11-3-9/h2-3,6-8,12H,1,4-5H2/t7-,8-/m0/s1
InChI Key:
XWJMSESMIIBXEB-YUMQZZPRSA-N
SMILES:
c1ncc(cn1)N1C[C@@H]2C[C@H]1CN2
Properties
Complexity:
190
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
176.106g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
176.223g/mol
Monoisotopic Mass:
176.106g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
41A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1
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