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AS-1517499 50mg

CAT: 0628-A16802-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A16802-50Size:50 mg
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CAS Number
919486-40-1

Chemical Information

AS-1517499
CAS Number919486-40-1
PubChem CID10340781
IUPAC Name4-(benzylamino)-2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidine-5-carboxamide
Molecular FormulaC20H20ClN5O2
Molecular Weight397.9
XLogP4
Topological Polar Surface Area113
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count28
Formal Charge0
Complexity491
SMILES
C1=CC=C(C=C1)CNC2=NC(=NC=C2C(=O)N)NCCC3=CC(=C(C=C3)O)Cl
InChI
InChI=1S/C20H20ClN5O2/c21-16-10-13(6-7-17(16)27)8-9-23-20-25-12-15(18(22)28)19(26-20)24-11-14-4-2-1-3-5-14/h1-7,10,12,27H,8-9,11H2,(H2,22,28)(H2,23,24,25,26)
InChIKey
OZRMEKAUZBKTTC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of AS-1517499
CAS: 919486-40-1
CID: 10340781
Formula: C20H20ClN5O2
MW: 397.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight397.9
XLogP34
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass397.1305526
Monoisotopic Mass397.1305526
Topological Polar Surface Area113 Ų
Heavy Atom Count28
Formal Charge0
Complexity491
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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