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AP-768

CAT: 0926-FGB76395-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-FGB76395-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
780763-95-3
Smiles
CN (C) C1=C (C (=NC (=N1) CC2=CC=C (C=C2) NC (=O) C3=CC4=CC=CC=C4C=C3) Cl) CC (=O) O
Molecular Formula
C26H23ClN4O3
Molecular Weight
474.94 g/mol
Controlled
No

Chemical Information

CRTh2 antagonist 2
CAS Number780763-95-3
PubChem CID9826188
IUPAC Name2-[4-chloro-6-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
Molecular FormulaC26H23ClN4O3
Molecular Weight474.9
XLogP5.1
Topological Polar Surface Area95.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count34
Formal Charge0
Complexity700
SMILES
CN(C)C1=C(C(=NC(=N1)CC2=CC=C(C=C2)NC(=O)C3=CC4=CC=CC=C4C=C3)Cl)CC(=O)O
InChI
InChI=1S/C26H23ClN4O3/c1-31(2)25-21(15-23(32)33)24(27)29-22(30-25)13-16-7-11-20(12-8-16)28-26(34)19-10-9-17-5-3-4-6-18(17)14-19/h3-12,14H,13,15H2,1-2H3,(H,28,34)(H,32,33)
InChIKey
CUNNBJJEJUDKNN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CRTh2 antagonist 2
CAS: 780763-95-3
CID: 9826188
Formula: C26H23ClN4O3
MW: 474.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight474.9
XLogP35.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass474.1458683
Monoisotopic Mass474.1458683
Topological Polar Surface Area95.4 Ų
Heavy Atom Count34
Formal Charge0
Complexity700
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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