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40915-86-4 | 6-TERT-BUTYL-3-ISOPROPYLISOTHIAZOLO[3,4-D]PYRIMIDIN-4(1H)-ONE
CAS No: 40915-86-4 Catalog No: AG0073Y2 MDL No:
Product Description
Catalog Number:
AG0073Y2
Chemical Name:
6-TERT-BUTYL-3-ISOPROPYLISOTHIAZOLO[3,4-D]PYRIMIDIN-4(1H)-ONE
CAS Number:
40915-86-4
Molecular Formula:
C12H17N3OS
Molecular Weight:
251.3479
IUPAC Name:
6-tert-butyl-3-propan-2-yl-5H-[1,2]thiazolo[3,4-d]pyrimidin-4-one
InChI:
InChI=1S/C12H17N3OS/c1-6(2)8-7-9(15-17-8)13-11(12(3,4)5)14-10(7)16/h6H,1-5H3,(H,13,14,15,16)
InChI Key:
VDGPSIMLGXDPQE-UHFFFAOYSA-N
SMILES:
O=c1nc(nc2c1c(s[nH]2)C(C)C)C(C)(C)C
Properties
Complexity:
359
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
251.109g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
251.348g/mol
Monoisotopic Mass:
251.109g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
82.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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