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CAS 2006-00-0 5-Pyrimidinecarbonitrile, 4-methoxy-2-methyl- (7CI,8CI,9CI) molecular structure lightbox
CAS RN: 2006-00-0

5-Pyrimidinecarbonitrile, 4-methoxy-2-methyl- (7CI,8CI,9CI)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250918 25g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2006-00-0
  • Purity/Analytical Methods: >99.0%
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2006-00-0 / 4-methoxy-2-methylpyrimidine-5-carbonitrile

Standard CAS: 2006-00-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2006-00-0
Multi CAS
No
Molecular Formula
C7H7N3O
Molecular Weight
149.150000
Exact Mass
149.058912
SMILES
CC1=NC=C(C(=N1)OC)C#N
InChI
InChI=1S/C7H7N3O/c1-5-9-4-6(3-8)7(10-5)11-2/h4H,1-2H3
InChIKey
LXZBFZOIXGRGLN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
38.04
TPSA
58.8

LogP / Solubility

WLOGP
0.67
MLOGP
0.58
XLogP3
0.6
Consensus LogP
0.62
Log S (ESOL)
-1.52
Class (ESOL)
Soluble
Log S (Ali)
-1.26
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.3
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)
-3.16

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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