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Ensifentrine

CAT: 0607-BA8157-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0607-BA8157-10Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1884461-72-6
Form
A solid
Molecular Formula
C26H31N5O4
Molecular Weight
477.56
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

N-[2-[6,7-Dihydro-9,10-dimethoxy-4-oxo-2-[(2,4,6-trimethylphenyl)imino]-2H-pyrimido[6,1-a]isoquinolin-3(4H)-yl]ethyl]urea

See also: Ensifentrine (annotation moved to).

CAS Number1884461-72-6
PubChem CID9934746
IUPAC Name2-[9,10-dimethoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea
Molecular FormulaC26H31N5O4
Molecular Weight477.6
XLogP2.7
Topological Polar Surface Area109
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count35
Formal Charge0
Complexity849
SMILES
CC1=CC(=C(C(=C1)C)N=C2C=C3C4=CC(=C(C=C4CCN3C(=O)N2CCNC(=O)N)OC)OC)C
InChI
InChI=1S/C26H31N5O4/c1-15-10-16(2)24(17(3)11-15)29-23-14-20-19-13-22(35-5)21(34-4)12-18(19)6-8-30(20)26(33)31(23)9-7-28-25(27)32/h10-14H,6-9H2,1-5H3,(H3,27,28,32)
InChIKey
CSOBIBXVIYAXFM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-[2-[6,7-Dihydro-9,10-dimethoxy-4-oxo-2-[(2,4,6-trimethylphenyl)imino]-2H-pyrimido[6,1-a]isoquinolin-3(4H)-yl]ethyl]urea
CAS: 1884461-72-6
CID: 9934746
Formula: C26H31N5O4
MW: 477.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight477.6
XLogP32.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass477.23760449
Monoisotopic Mass477.23760449
Topological Polar Surface Area109 Ų
Heavy Atom Count35
Formal Charge0
Complexity849
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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