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CAS 41102-25-4 7-Bromo-2,4-dichlorothieno[3,2-d]pyrimidine molecular structure lightbox
CAS RN: 41102-25-4

7-Bromo-2,4-dichlorothieno[3,2-d]pyrimidine

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41102-25-4 / 7-bromo-2,4-dichlorothieno[3,2-d]pyrimidine

7-Bromo-2,4-dichlorothieno[3,2-d]pyrimidine | DTXSID60592815 | 7-Bromo-2,4-dichlorothieno(3,2-d)pyrimidine

Standard CAS: 41102-25-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
41102-25-4
Multi CAS
No
Molecular Formula
C6HBRCL2N2S
Molecular Weight
283.960000
Exact Mass
281.842090
SMILES
C1=C(C2=C(S1)C(=NC(=N2)Cl)Cl)Br
InChI
InChI=1S/C6HBrCl2N2S/c7-2-1-12-4-3(2)10-6(9)11-5(4)8/h1H
InChIKey
SELNIRJYLYMJKG-UHFFFAOYSA-N
Synonyms
7-Bromo-2,4-dichlorothieno[3,2-d]pyrimidine DTXSID60592815 7-Bromo-2,4-dichlorothieno(3,2-d)pyrimidine RefChem:545679 DTXCID10543579

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
H-bond acceptors
3
Molar refractivity
55.14
TPSA
25.78

LogP / Solubility

WLOGP
3.76
MLOGP
3.32
XLogP3
3.9
Consensus LogP
3.66
Log S (ESOL)
-4.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.63
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.78

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

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