CAS RN: 192197-34-5
Pyrimidine, 2-(1-pyrrolidinyl)- (9CI)
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS192197-34-5
- Purity/Analytical Methods: >99.0%
192197-34-5 / 2-pyrrolidin-1-ylpyrimidine
Basic Information
CAS
192197-34-5
Multi CAS
No
Molecular Formula
C8H11N3
Molecular Weight
149.190000
Exact Mass
149.095297
SMILES
C1CCN(C1)C2=NC=CC=N2
InChI
InChI=1S/C8H11N3/c1-2-7-11(6-1)8-9-4-3-5-10-8/h3-5H,1-2,6-7H2
InChIKey
PCXCZMYBFGWKKH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
43.48
TPSA
29.02
LogP / Solubility
WLOGP
1.08
MLOGP
0.94
XLogP3
1.1
Consensus LogP
1.04
Log S (ESOL)
-1.78
Class (ESOL)
Soluble
Log S (Ali)
-1.56
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.64
Class (SILICOS-IT)
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)
-2.87
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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