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CAS 114969-64-1 4-Pyrimidinecarbonitrile, 5-methoxy- (9CI) molecular structure lightbox
CAS RN: 114969-64-1

4-Pyrimidinecarbonitrile, 5-methoxy- (9CI)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250131 100mg / 250mg / 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS114969-64-1
  • Purity/Analytical Methods: >99.0%
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114969-64-1 / 5-methoxypyrimidine-4-carbonitrile

5-METHOXYPYRIMIDINE-4-CARBONITRILE | 4-PYRIMIDINECARBONITRILE, 5-METHOXY- | MFCD12755928

Standard CAS: 114969-64-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
114969-64-1
Multi CAS
No
Molecular Formula
C6H5N3O
Molecular Weight
135.120000
Exact Mass
135.043262
SMILES
COC1=CN=CN=C1C#N
InChI
InChI=1S/C6H5N3O/c1-10-6-3-8-4-9-5(6)2-7/h3-4H,1H3
InChIKey
RWMFHPHWGAKDAO-UHFFFAOYSA-N
Synonyms
5-METHOXYPYRIMIDINE-4-CARBONITRILE 4-PYRIMIDINECARBONITRILE, 5-METHOXY- MFCD12755928 4-Pyrimidinecarbonitrile, 5-methoxy- (9CI) SCHEMBL16571733

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
33.3
TPSA
58.8

LogP / Solubility

WLOGP
0.36
MLOGP
0.31
XLogP3
0.2
Consensus LogP
0.29
Log S (ESOL)
-1.28
Class (ESOL)
Soluble
Log S (Ali)
-0.93
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.95
Class (SILICOS-IT)
Very 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)
-3.29

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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