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CAS 1103506-79-1 3-(1-(3-(5-hydroxypyrimidin-2-yl)benzyl)-6-oxo-1,6-dihydropyridazin-3-yl)benzonitrile molecular structure lightbox
CAS RN: 1103506-79-1

3-(1-(3-(5-hydroxypyrimidin-2-yl)benzyl)-6-oxo-1,6-dihydropyridazin-3-yl)benzonitrile

  • Product code: SSC-011438
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1103506-79-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1103506-79-1 / 3-[1-[[3-(5-hydroxypyrimidin-2-yl)phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile

3-(1-(3-(5-hydroxypyrimidin-2-yl)benzyl)-6-oxo-1,6-dihydropyridazin-3-yl)benzonitrile | 3-(1-{[3-(5-hydroxypyrimidin-2-yl)phenyl]methyl}-6-oxo-1,6-dihydropyridazin-3-yl)benzonitrile | 3-{1-[3-(5-hydroxypyrimidin-2-yl)benzyl]-6-oxo-1,6-dihydropyridazin-3-yl}benzonitrile

Standard CAS: 1103506-79-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1103506-79-1
Multi CAS
No
Molecular Formula
C22H15N5O2
Molecular Weight
381.400000
Exact Mass
381.122575
SMILES
C1=CC(=CC(=C1)C2=NC=C(C=N2)O)CN3C(=O)C=CC(=N3)C4=CC=CC(=C4)C#N
InChI
InChI=1S/C22H15N5O2/c23-11-15-3-1-5-17(9-15)20-7-8-21(29)27(26-20)14-16-4-2-6-18(10-16)22-24-12-19(28)13-25-22/h1-10,12-13,28H,14H2
InChIKey
LZYVVYOXHHXHKU-UHFFFAOYSA-N
Synonyms
3-(1-(3-(5-hydroxypyrimidin-2-yl)benzyl)-6-oxo-1,6-dihydropyridazin-3-yl)benzonitrile 3-(1-{[3-(5-hydroxypyrimidin-2-yl)phenyl]methyl}-6-oxo-1,6-dihydropyridazin-3-yl)benzonitrile 3-{1-[3-(5-hydroxypyrimidin-2-yl)benzyl]-6-oxo-1,6-dihydropyridazin-3-yl}benzonitrile SCHEMBL1296338 SCHEMBL29549899

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
24
Fraction Csp3
0.05
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
1
Molar refractivity
106.88
TPSA
104.69

LogP / Solubility

WLOGP
2.99
MLOGP
2.66
XLogP3
2.2
Consensus LogP
2.62
Log S (ESOL)
-4.44
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.85
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.1
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.92

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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