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HTH-01-091

CAT: 0607-BA3509-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0607-BA3509-1Size:1 mg
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CAS Number
2000209-42-5
Form
A solid
Molecular Formula
C26H28Cl2N4O2
Molecular Weight
499.43
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

CID 131801426
CAS Number2000209-42-5
PubChem CID131801426
IUPAC Name9-(3,5-dichloro-4-hydroxyphenyl)-1-[4-[(dimethylamino)methyl]cyclohexyl]-3,4-dihydropyrimido[5,4-c]quinolin-2-one
Molecular FormulaC26H28Cl2N4O2
Molecular Weight499.4
XLogP5
Topological Polar Surface Area68.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count34
Formal Charge0
Complexity707
SMILES
CN(C)CC1CCC(CC1)N2C3=C4C=C(C=CC4=NC=C3CNC2=O)C5=CC(=C(C(=C5)Cl)O)Cl
InChI
InChI=1S/C26H28Cl2N4O2/c1-31(2)14-15-3-6-19(7-4-15)32-24-18(13-30-26(32)34)12-29-23-8-5-16(9-20(23)24)17-10-21(27)25(33)22(28)11-17/h5,8-12,15,19,33H,3-4,6-7,13-14H2,1-2H3,(H,30,34)
InChIKey
FUVRHGKKWNNBJX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CID 131801426
CAS: 2000209-42-5
CID: 131801426
Formula: C26H28Cl2N4O2
MW: 499.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight499.4
XLogP35
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass498.1589315
Monoisotopic Mass498.1589315
Topological Polar Surface Area68.7 Ų
Heavy Atom Count34
Formal Charge0
Complexity707
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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