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CAS 1060815-87-3 4-Chloro-2,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidine molecular structure lightbox
CAS RN: 1060815-87-3

4-Chloro-2,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidine

  • Product code: SSC-007889
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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 1060815-87-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1060815-87-3 / 4-chloro-2,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidine

4-CHLORO-2,5-DIMETHYL-7H-PYRROLO[2,3-D]PYRIMIDINE | MFCD13189358 | SCHEMBL20182173

Standard CAS: 1060815-87-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1060815-87-3
Multi CAS
No
Molecular Formula
C8H8ClN3
Molecular Weight
181.620000
Exact Mass
181.040675
SMILES
CC1=CNC2=C1C(=NC(=N2)C)Cl
InChI
InChI=1S/C8H8ClN3/c1-4-3-10-8-6(4)7(9)11-5(2)12-8/h3H,1-2H3,(H,10,11,12)
InChIKey
VQPDWWNXBVNJDK-UHFFFAOYSA-N
Synonyms
4-CHLORO-2,5-DIMETHYL-7H-PYRROLO[2,3-D]PYRIMIDINE MFCD13189358 SCHEMBL20182173 DTXSID301231631 AKOS022180426

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.25
H-bond acceptors
2
H-bond donors
1
Molar refractivity
48.37
TPSA
41.57

LogP / Solubility

WLOGP
2.23
MLOGP
1.96
XLogP3
2.4
Consensus LogP
2.2
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.66
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.69
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.25

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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