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CAS 14080-34-3 Pyrimidine, 2-methyl-5-nitro- (8CI,9CI) molecular structure lightbox
CAS RN: 14080-34-3

Pyrimidine, 2-methyl-5-nitro- (8CI,9CI)

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260318 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS14080-34-3
  • Purity/Analytical Methods: >99.0%
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14080-34-3 / 2-methyl-5-nitropyrimidine

Standard CAS: 14080-34-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
14080-34-3
Multi CAS
No
Molecular Formula
C5H5N3O2
Molecular Weight
139.110000
Exact Mass
139.038176
SMILES
CC1=NC=C(C=N1)[N+](=O)[O-]
InChI
InChI=1S/C5H5N3O2/c1-4-6-2-5(3-7-4)8(9)10/h2-3H,1H3
InChIKey
NLGWYOYUTYUEQT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
33.42
TPSA
68.92

LogP / Solubility

WLOGP
0.69
MLOGP
0.6
XLogP3
0.4
Consensus LogP
0.56
Log S (ESOL)
-1.52
Class (ESOL)
Soluble
Log S (Ali)
-1.2
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.26
Class (SILICOS-IT)
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)
-3.08

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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