![CAS 871807-58-8 N,N-dimethyl-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4-amine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/871807-58-8.gif)
CAS RN: 871807-58-8
N,N-dimethyl-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4-amine
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3 package records1 with current stock1 grade group
- Product code: starshine_CAS871807-58-8
- Purity/Analytical Methods: >99.0%
871807-58-8 / N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
Basic Information
CAS
871807-58-8
Multi CAS
No
Molecular Formula
C12H15N3S
Molecular Weight
233.330000
Exact Mass
233.098669
InChI
InChI=1S/C12H15N3S/c1-15(2)11-10-8-5-3-4-6-9(8)16-12(10)14-7-13-11/h7H,3-6H2,1-2H3
InChIKey
QMTYZDOKFYNPJL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
68.38
TPSA
29.02
LogP / Solubility
WLOGP
2.64
MLOGP
2.32
XLogP3
3.2
Consensus LogP
2.72
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.38
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.48
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.27
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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