CAS RN: 143504-99-8
4(3H)-Pyrimidinone, 2,6-diamino- (9CI)
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS143504-99-8
- Purity/Analytical Methods: >99.0%
143504-99-8 / 2,4-diamino-1H-pyrimidin-6-one
Basic Information
CAS
143504-99-8
Multi CAS
No
Molecular Formula
C4H6N4O
Molecular Weight
126.120000
Exact Mass
126.054161
SMILES
C1=C(N=C(NC1=O)N)N
InChI
InChI=1S/C4H6N4O/c5-2-1-3(9)8-4(6)7-2/h1H,(H5,5,6,7,8,9)
InChIKey
SWELIMKTDYHAOY-UHFFFAOYSA-N
Physical Properties
Melting Point
286 °C
Physical Description
Solid
State
Solid
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
Safety & Transport
Pictogram(s)
Environmental Hazard
Irritant
Signal
Warning
GHS Hazard Statements
H400 (86.2%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
H410 (86.2%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P273, P391, and P501
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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