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CAS 960540-96-9 [(1,3-Dicyclohexyl-2,4,6-trioxo-hexahydro-pyrimidine-5-carbonyl)-amino]-acetic acid ethyl ester molecular structure lightbox
CAS RN: 960540-96-9

[(1,3-Dicyclohexyl-2,4,6-trioxo-hexahydro-pyrimidine-5-carbonyl)-amino]-acetic acid ethyl ester

  • Product code: SSC-211881
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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 960540-96-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

960540-96-9 / ethyl 2-[(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinane-5-carbonyl)amino]acetate

Standard CAS: 960540-96-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
960540-96-9
Multi CAS
No
Molecular Formula
C21H31N3O6
Molecular Weight
421.500000
Exact Mass
421.221286
InChI
InChI=1S/C21H31N3O6/c1-2-30-16(25)13-22-18(26)17-19(27)23(14-9-5-3-6-10-14)21(29)24(20(17)28)15-11-7-4-8-12-15/h14-15,17H,2-13H2,1H3,(H,22,26)
InChIKey
ZMEZGLQQHLUGQB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Fraction Csp3
0.76
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
1
Molar refractivity
105.97
TPSA
113.09

LogP / Solubility

WLOGP
1.74
MLOGP
1.56
XLogP3
3.2
Consensus LogP
2.17
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.56
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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