CAS RN: 77994-12-8
4(1H)-Pyrimidinone, 2,5-diamino- (9CI)
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS77994-12-8
- Purity/Analytical Methods: >99.0%
77994-12-8 / 2,5-diamino-1H-pyrimidin-6-one
Basic Information
CAS
77994-12-8
Multi CAS
Yes
Molecular Formula
C4H6N4O
Molecular Weight
126.120000
Exact Mass
126.054161
InChI
InChI=1S/C4H6N4O/c5-2-1-7-4(6)8-3(2)9/h1H,5H2,(H3,6,7,8,9)
InChIKey
BUXQSBATTZNERM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
H-bond acceptors
4
H-bond donors
3
Molar refractivity
33.68
TPSA
97.79
LogP / Solubility
WLOGP
-1.07
MLOGP
-0.95
XLogP3
-1.8
Consensus LogP
-1.27
Log S (ESOL)
-0.44
Class (ESOL)
Very soluble
Log S (Ali)
0.18
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.4
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.25
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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