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CAS 1185317-80-9 4,6-Dichloro-2-(ethoxy-d5)-pyrimidine molecular structure lightbox
CAS RN: 1185317-80-9

4,6-Dichloro-2-(ethoxy-d5)-pyrimidine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260515 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: LIND889843
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1185317-80-9 / 4,6-dichloro-2-(1,1,2,2,2-pentadeuterioethoxy)pyrimidine

4,6-Dichloro-2-(ethoxy-d5)-pyrimidine | AKOS015944330 | CS-17788

Standard CAS: 1185317-80-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1185317-80-9
Multi CAS
No
Molecular Formula
C6H6Cl2N2O
Molecular Weight
198.060000
Exact Mass
197.017102
SMILES
[2H]C([2H])([2H])C([2H])([2H])OC1=NC(=CC(=N1)Cl)Cl
InChI
InChI=1S/C6H6Cl2N2O/c1-2-11-6-9-4(7)3-5(8)10-6/h3H,2H2,1H3/i1D3,2D2
InChIKey
CVMAOIALLIBNNZ-ZBJDZAJPSA-N
Synonyms
4,6-Dichloro-2-(ethoxy-d5)-pyrimidine AKOS015944330 CS-17788

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
43.22
TPSA
35.01

LogP / Solubility

WLOGP
2.18
MLOGP
1.92
XLogP3
2.8
Consensus LogP
2.3
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.97
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.35

Drug-likeness / Medicinal Chemistry

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

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