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MMP-13 Inhibitor

CAT: 0607-C4331-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0607-C4331-10Size:10 mg
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Description
MMP-13 inhibitor
CAS Number
544678-85-5
Product Name Alternative
N4,N6-bis[(4-fluoro-3-methylphenyl)methyl]-4,6-pyrimidinedicarboxamide
Sequence
Collagenase-3 Inhibitor,Matrix Metalloproteinase-13 Inhibitor,4,6-Pyrimidinedicarboxamide
Field of Research
Proteases MMP
Purity
0.98
Form
A crystalline solid
Solubility
≤0.5mg/ml in ethanol;2mg/ml in DMSO;2mg/ml in dimethyl formamide
Smiles
FC1=C(C)C=C(CNC(C2=CC(C(NCC3=CC=C(F)C(C)=C3)=O)=NC=N2)=O)C=C1
Molecular Formula
C22H20F2N4O2
Molecular Weight
410.4
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

Pyrimidine-4,6-dicarboxylic acid bis-(4-fluoro-3-methyl-benzylamide)
CAS Number544678-85-5
PubChem CID5289110
IUPAC Name4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
Molecular FormulaC22H20F2N4O2
Molecular Weight410.4
XLogP3.3
Topological Polar Surface Area84
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count30
Formal Charge0
Complexity545
SMILES
CC1=C(C=CC(=C1)CNC(=O)C2=CC(=NC=N2)C(=O)NCC3=CC(=C(C=C3)F)C)F
InChI
InChI=1S/C22H20F2N4O2/c1-13-7-15(3-5-17(13)23)10-25-21(29)19-9-20(28-12-27-19)22(30)26-11-16-4-6-18(24)14(2)8-16/h3-9,12H,10-11H2,1-2H3,(H,25,29)(H,26,30)
InChIKey
PYFRREJCFXFNRR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pyrimidine-4,6-dicarboxylic acid bis-(4-fluoro-3-methyl-benzylamide)
CAS: 544678-85-5
CID: 5289110
Formula: C22H20F2N4O2
MW: 410.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight410.4
XLogP33.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass410.15543222
Monoisotopic Mass410.15543222
Topological Polar Surface Area84 Ų
Heavy Atom Count30
Formal Charge0
Complexity545
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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