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CAS 1015697-99-0 2-Methyloxazolo[5,4-d]pyriMidine-5,7(4H,6H)-dione molecular structure lightbox
CAS RN: 1015697-99-0

2-Methyloxazolo[5,4-d]pyriMidine-5,7(4H,6H)-dione

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Batchno.20250628 1g In stock Shanghai Inquiry
  • Product code: starshine_CAS1015697-99-0
  • Purity/Analytical Methods: >99.0%
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1015697-99-0 / 2-methyl-4H-[1,3]oxazolo[5,4-d]pyrimidine-5,7-dione

2-Methyloxazolo[5,4-d]pyrimidine-5,7-diol | 2-Methyloxazolo[5,4-d]pyrimidine-5,7(4H,6H)-dione | 2-methyl-4H-[1,3]oxazolo[5,4-d]pyrimidine-5,7-dione

Standard CAS: 1015697-99-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1015697-99-0
Multi CAS
No
Molecular Formula
C6H5N3O3
Molecular Weight
167.120000
Exact Mass
167.033091
SMILES
CC1=NC2=C(O1)NC(=O)NC2=O
InChI
InChI=1S/C6H5N3O3/c1-2-7-3-4(10)8-6(11)9-5(3)12-2/h1H3,(H2,8,9,10,11)
InChIKey
GVOCFEYWUNDYNT-UHFFFAOYSA-N
Synonyms
2-Methyloxazolo[5,4-d]pyrimidine-5,7-diol 2-Methyloxazolo[5,4-d]pyrimidine-5,7(4H,6H)-dione 2-methyl-4H-[1,3]oxazolo[5,4-d]pyrimidine-5,7-dione DB-303623

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.17
H-bond acceptors
4
H-bond donors
2
Molar refractivity
39.99
TPSA
91.75

LogP / Solubility

WLOGP
-0.49
MLOGP
-0.43
XLogP3
-0.1
Consensus LogP
-0.34
Log S (ESOL)
-1.12
Class (ESOL)
Soluble
Log S (Ali)
-0.58
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.34
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)
-4.09

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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