CAS RN: 2387-48-6
2,4-DIAMINO-6-HYDROXY-5-NITROSOPYRIMIDINE
Product Availability
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS2387-48-6
- Purity/Analytical Methods: >99.0%
2387-48-6 / 2,4-diamino-5-nitroso-1H-pyrimidin-6-one
Basic Information
CAS
2387-48-6
Multi CAS
No
Molecular Formula
C4H5N5O2
Molecular Weight
155.120000
Exact Mass
155.044324
SMILES
C1(=C(N=C(NC1=O)N)N)N=O
InChI
InChI=1S/C4H5N5O2/c5-2-1(9-11)3(10)8-4(6)7-2/h(H5,5,6,7,8,10)
InChIKey
HVMRLFSFHWCUCG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
3
Molar refractivity
39.14
TPSA
127.22
LogP / Solubility
WLOGP
-0.67
MLOGP
-0.59
XLogP3
-1.6
Consensus LogP
-0.95
Log S (ESOL)
-0.72
Class (ESOL)
Very soluble
Log S (Ali)
-0.35
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.23
Class (SILICOS-IT)
Very 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)
-4.14
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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