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SL 910102

CAT: 0926-UFA75671-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-UFA75671-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
144756-71-8
Smiles
CCCCC1=C (C (=O) NC (=N1) CCC2=CC=CC=C2) CC3=CC=C (C=C3) C4=CC=CC=C4C5=NNN=N5
Molecular Formula
C30H30N6O
Molecular Weight
490.6 g/mol
Controlled
No

Chemical Information

6-butyl-2-(2-phenylethyl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrimidin-4-one
CAS Number144756-71-8
PubChem CID135479987
IUPAC Name4-butyl-2-(2-phenylethyl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrimidin-6-one
Molecular FormulaC30H30N6O
Molecular Weight490.6
XLogP5.6
Topological Polar Surface Area95.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Heavy Atom Count37
Formal Charge0
Complexity811
SMILES
CCCCC1=C(C(=O)NC(=N1)CCC2=CC=CC=C2)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5
InChI
InChI=1S/C30H30N6O/c1-2-3-13-27-26(30(37)32-28(31-27)19-16-21-9-5-4-6-10-21)20-22-14-17-23(18-15-22)24-11-7-8-12-25(24)29-33-35-36-34-29/h4-12,14-15,17-18H,2-3,13,16,19-20H2,1H3,(H,31,32,37)(H,33,34,35,36)
InChIKey
UIAQSYFAKRGALR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 6-butyl-2-(2-phenylethyl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrimidin-4-one
CAS: 144756-71-8
CID: 135479987
Formula: C30H30N6O
MW: 490.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight490.6
XLogP35.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Exact Mass490.24810960
Monoisotopic Mass490.24810960
Topological Polar Surface Area95.9 Ų
Heavy Atom Count37
Formal Charge0
Complexity811
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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