CAS RN: 1255099-31-0
5-aMino-4-chloro-2-cyclopropyl-pyriMidine
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS1255099-31-0
- Purity/Analytical Methods: >99.0%
1255099-31-0 / 4-chloro-2-cyclopropylpyrimidin-5-amine
Basic Information
CAS
1255099-31-0
Multi CAS
No
Molecular Formula
C7H8ClN3
Molecular Weight
169.610000
Exact Mass
169.040675
SMILES
C1CC1C2=NC=C(C(=N2)Cl)N
InChI
InChI=1S/C7H8ClN3/c8-6-5(9)3-10-7(11-6)4-1-2-4/h3-4H,1-2,9H2
InChIKey
GPGUZBZOWQQPPF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
43.43
TPSA
51.8
LogP / Solubility
WLOGP
1.59
MLOGP
1.4
XLogP3
1.1
Consensus LogP
1.36
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.1
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.2
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)
-2.63
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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