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APJ receptor agonist 3

CAT: 0013-GTR19185096-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19185096-01Size:25 mg
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Description
APJ receptor agonist 3
CAS Number
2759159-56-1
Field of Research
Cardiovascular Research; Pharmacology & Drug Discovery, Pharmacology & Drug Discovery
Smiles
C (CCC) C=1N (C (O) =C (C (=O) N2C[C@@H] (CC2) C3=CC=C (Cl) C=N3) C (=O) N1) C4=C (OC) C=CC=C4OC
Molecular Formula
C26H29ClN4O5
Molecular Weight
512.98
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

APJ receptor agonist 3
CAS Number2759159-56-1
PubChem CID162679533
IUPAC Name2-butyl-5-[(3R)-3-(5-chloro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one
Molecular FormulaC26H29ClN4O5
Molecular Weight513.0
XLogP3.9
Topological Polar Surface Area105
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count36
Formal Charge0
Complexity868
SMILES
CCCCC1=NC(=C(C(=O)N1C2=C(C=CC=C2OC)OC)C(=O)N3CC[C@H](C3)C4=NC=C(C=C4)Cl)O
InChI
InChI=1S/C26H29ClN4O5/c1-4-5-9-21-29-24(32)22(26(34)31(21)23-19(35-2)7-6-8-20(23)36-3)25(33)30-13-12-16(15-30)18-11-10-17(27)14-28-18/h6-8,10-11,14,16,32H,4-5,9,12-13,15H2,1-3H3/t16-/m1/s1
InChIKey
QIOUHHAVGZYRLP-MRXNPFEDSA-N
Chemical Structure
2D Structure
2D structure of APJ receptor agonist 3
CAS: 2759159-56-1
CID: 162679533
Formula: C26H29ClN4O5
MW: 513.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight513.0
XLogP33.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass512.1826477
Monoisotopic Mass512.1826477
Topological Polar Surface Area105 Ų
Heavy Atom Count36
Formal Charge0
Complexity868
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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