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XMD16-5 100mg

CAT: 0628-A17130-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A17130-100Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1345098-78-3

Chemical Information

2-[4-(4-hydroxypiperidin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
CAS Number1345098-78-3
PubChem CID57340666
IUPAC Name2-[4-(4-hydroxypiperidin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
Molecular FormulaC23H24N6O2
Molecular Weight416.5
XLogP3
Topological Polar Surface Area93.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count31
Formal Charge0
Complexity619
SMILES
CN1C2=CC=CC=C2C(=O)NC3=CN=C(N=C31)NC4=CC=C(C=C4)N5CCC(CC5)O
InChI
InChI=1S/C23H24N6O2/c1-28-20-5-3-2-4-18(20)22(31)26-19-14-24-23(27-21(19)28)25-15-6-8-16(9-7-15)29-12-10-17(30)11-13-29/h2-9,14,17,30H,10-13H2,1H3,(H,26,31)(H,24,25,27)
InChIKey
AGLKBEPKKDHHKY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-[4-(4-hydroxypiperidin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
CAS: 1345098-78-3
CID: 57340666
Formula: C23H24N6O2
MW: 416.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight416.5
XLogP33
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass416.19607403
Monoisotopic Mass416.19607403
Topological Polar Surface Area93.6 Ų
Heavy Atom Count31
Formal Charge0
Complexity619
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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