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CAS 195251-35-5 2-(1H-benzimidazol-2-ylamino)-1,6-dihydro-6-oxo-5-Pyrimidinecarboxylic acid ethyl ester molecular structure lightbox
CAS RN: 195251-35-5

2-(1H-benzimidazol-2-ylamino)-1,6-dihydro-6-oxo-5-Pyrimidinecarboxylic acid ethyl ester

  • Product code: SSC-092106
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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: 5g
  • 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 195251-35-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

195251-35-5 / ethyl 2-(1H-benzimidazol-2-ylamino)-6-oxo-1H-pyrimidine-5-carboxylate

Standard CAS: 195251-35-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
195251-35-5
Multi CAS
No
Molecular Formula
C14H13N5O3
Molecular Weight
299.280000
Exact Mass
299.101839
SMILES
CCOC(=O)C1=CN=C(NC1=O)NC2=NC3=CC=CC=C3N2
InChI
InChI=1S/C14H13N5O3/c1-2-22-12(21)8-7-15-13(18-11(8)20)19-14-16-9-5-3-4-6-10(9)17-14/h3-7H,2H2,1H3,(H3,15,16,17,18,19,20)
InChIKey
ZMNIDKCGHFKPGH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
15
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
3
Molar refractivity
80.19
TPSA
112.76

LogP / Solubility

WLOGP
1.57
MLOGP
1.39
XLogP3
1
Consensus LogP
1.32
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.39
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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