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CAS 211245-64-6 4-(cyclopentylaMino)-2-(Methylthio)pyriMidine-5-carbaldehyde molecular structure lightbox
CAS RN: 211245-64-6

4-(cyclopentylaMino)-2-(Methylthio)pyriMidine-5-carbaldehyde

  • Product code: SSC-100826
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 211245-64-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

211245-64-6 / 4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde

Standard CAS: 211245-64-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
211245-64-6
Multi CAS
No
Molecular Formula
C11H15N3OS
Molecular Weight
237.320000
Exact Mass
237.093583
SMILES
CSC1=NC=C(C(=N1)NC2CCCC2)C=O
InChI
InChI=1S/C11H15N3OS/c1-16-11-12-6-8(7-15)10(14-11)13-9-4-2-3-5-9/h6-7,9H,2-5H2,1H3,(H,12,13,14)
InChIKey
QKRVSWPBAOCWHY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.55
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
65.08
TPSA
54.88

LogP / Solubility

WLOGP
2.37
MLOGP
2.09
XLogP3
2.6
Consensus LogP
2.35
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.65
Class (SILICOS-IT)
Poorly 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)
-2.49

Drug-likeness / Medicinal Chemistry

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

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