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CAS 116705-41-0 (E)-6-(2-(dimethylamino)vinyl)-5-nityopyrimidine-2,4-diol molecular structure lightbox
CAS RN: 116705-41-0

(E)-6-(2-(dimethylamino)vinyl)-5-nityopyrimidine-2,4-diol

  • Product code: SSC-016631
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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 116705-41-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

116705-41-0 / 6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione

6-[2-(dimethylamino)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione | 6-[2-(dimethylamino)ethenyl]-5-nitropyrimidine-2,4-diol | (E)-6-(2-(dimethylamino)vinyl)-5-nityopyrimidine-2,4-diol

Standard CAS: 116705-41-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
116705-41-0
Multi CAS
Yes
Molecular Formula
C8H10N4O4
Molecular Weight
226.190000
Exact Mass
226.070205
SMILES
CN(C)/C=C/C1=C(C(=O)NC(=O)N1)[N+](=O)[O-]
InChI
InChI=1S/C8H10N4O4/c1-11(2)4-3-5-6(12(15)16)7(13)10-8(14)9-5/h3-4H,1-2H3,(H2,9,10,13,14)/b4-3+
InChIKey
YLWAFVBXTFWGLP-ONEGZZNKSA-N
Synonyms
6-[2-(dimethylamino)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione 6-[2-(dimethylamino)ethenyl]-5-nitropyrimidine-2,4-diol (E)-6-(2-(dimethylamino)vinyl)-5-nityopyrimidine-2,4-diol SCHEMBL1674196 6-[(1E)-2-(dimethylamino)ethenyl]-5-nitro-1,2,3,4-tetrahydropyrimidine-2,4-dione

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
57.06
TPSA
112.1

LogP / Solubility

WLOGP
-0.5
MLOGP
-0.43
XLogP3
-0.4
Consensus LogP
-0.44
Log S (ESOL)
-1.01
Class (ESOL)
Soluble
Log S (Ali)
-1.06
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.08
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.45

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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