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MS438

CAT: 0013-GTR19199914-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19199914-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
MS438
CAS Number
512840-45-8
Field of Research
Pharmacology & Drug Discovery
Smiles
CC1=C (C (NC (=O) N1) C1=CC=C (C=C1) C (F) (F) F) C (=O) OCC1=CC=CC=C1
Molecular Formula
C20H17F3N2O3
Molecular Weight
390.36
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Benzyl 6-methyl-2-oxo-4-(4-(trifluoromethyl)phenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CAS Number512840-45-8
PubChem CID2918332
IUPAC Namebenzyl 6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
Molecular FormulaC20H17F3N2O3
Molecular Weight390.4
XLogP3.4
Topological Polar Surface Area67.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count28
Formal Charge0
Complexity619
SMILES
CC1=C(C(NC(=O)N1)C2=CC=C(C=C2)C(F)(F)F)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C20H17F3N2O3/c1-12-16(18(26)28-11-13-5-3-2-4-6-13)17(25-19(27)24-12)14-7-9-15(10-8-14)20(21,22)23/h2-10,17H,11H2,1H3,(H2,24,25,27)
InChIKey
CRJLZKUONIFOEQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Benzyl 6-methyl-2-oxo-4-(4-(trifluoromethyl)phenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CAS: 512840-45-8
CID: 2918332
Formula: C20H17F3N2O3
MW: 390.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight390.4
XLogP33.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass390.11912689
Monoisotopic Mass390.11912689
Topological Polar Surface Area67.4 Ų
Heavy Atom Count28
Formal Charge0
Complexity619
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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