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VS1

CAT: 0926-BV170074-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-BV170074-02Size:50 mg
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CAS Number
1424357-72-1
Synonyms
5,6,7,8-Tetrahydro-2-[2- (4-hydroxy-3-nitrophenyl) ethenyl]-7- (phenylmethyl) -pyrido[3,4-d]pyrimidin-4 (3H) -one; VS 1
Smiles
C1CN (CC2=C1C (=O) NC (=N2) C=CC3=CC (=C (C=C3) O) [N+] (=O) [O-]) CC4=CC=CC=C4
Molecular Formula
C22H20N4O4
Molecular Weight
404.42 g/mol
Controlled
No

Chemical Information

7-benzyl-2-[2-(4-hydroxy-3-nitrophenyl)ethenyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-ol
CAS Number1424357-72-1
PubChem CID136269802
IUPAC Name7-benzyl-2-[2-(4-hydroxy-3-nitrophenyl)ethenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
Molecular FormulaC22H20N4O4
Molecular Weight404.4
XLogP2.8
Topological Polar Surface Area111
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count30
Formal Charge0
Complexity764
SMILES
C1CN(CC2=C1C(=O)NC(=N2)C=CC3=CC(=C(C=C3)O)[N+](=O)[O-])CC4=CC=CC=C4
InChI
InChI=1S/C22H20N4O4/c27-20-8-6-15(12-19(20)26(29)30)7-9-21-23-18-14-25(11-10-17(18)22(28)24-21)13-16-4-2-1-3-5-16/h1-9,12,27H,10-11,13-14H2,(H,23,24,28)
InChIKey
JTYPWCVMZDPROU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 7-benzyl-2-[2-(4-hydroxy-3-nitrophenyl)ethenyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-ol
CAS: 1424357-72-1
CID: 136269802
Formula: C22H20N4O4
MW: 404.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight404.4
XLogP32.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass404.14845513
Monoisotopic Mass404.14845513
Topological Polar Surface Area111 Ų
Heavy Atom Count30
Formal Charge0
Complexity764
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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