1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]-N,N-dimethylacetamide

2.1.2 InChI

InChI=1S/C46H45N7O2/c1-5-6-26-42-47-33(2)41(31-43(54)51(3)4)45(55)52(42)32-34-27-29-35(30-28-34)39-24-16-17-25-40(39)44-48-49-50-53(44)46(36-18-10-7-11-19-36,37-20-12-8-13-21-37)38-22-14-9-15-23-38/h7-25,27-30H,5-6,26,31-32H2,1-4H3

2.1.3 InChI Key

WPSOLPSHOJWQBJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCC1=NC(=C(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NN=NN4C(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)CC(=O)N(C)C)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 503155-67-7

2. Schembl4687916

3. F18130

2.3 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₄₆H₄₅N₇O₂
Molecular Weight	727.9 g/mol
XLogP3	7.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	13
Exact Mass	727.36347370 g/mol
Monoisotopic Mass	727.36347370 g/mol
Topological Polar Surface Area	96.6 Å²
Heavy Atom Count	55
Formal Charge	0
Complexity	1290
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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CAS 503155-67-7

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