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CAS 1021013-74-0 2-[4-(PIPERIDIN-3-YLMETHYL)PIPERAZIN-1-YL]PYRIMIDINE molecular structure lightbox
CAS RN: 1021013-74-0

2-[4-(PIPERIDIN-3-YLMETHYL)PIPERAZIN-1-YL]PYRIMIDINE

  • Product code: SSC-003358
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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 1021013-74-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1021013-74-0 / 2-[4-(piperidin-3-ylmethyl)piperazin-1-yl]pyrimidine

2-[4-(3-piperidinylmethyl)-1-piperazinyl]-Pyrimidine | MFCD11043109 | AKOS000257355

Standard CAS: 1021013-74-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1021013-74-0
Multi CAS
No
Molecular Formula
C14H23N5
Molecular Weight
261.370000
Exact Mass
261.195346
SMILES
C1CC(CNC1)CN2CCN(CC2)C3=NC=CC=N3
InChI
InChI=1S/C14H23N5/c1-3-13(11-15-4-1)12-18-7-9-19(10-8-18)14-16-5-2-6-17-14/h2,5-6,13,15H,1,3-4,7-12H2
InChIKey
QLQTXMNUGLQNPA-UHFFFAOYSA-N
Synonyms
2-[4-(3-piperidinylmethyl)-1-piperazinyl]-Pyrimidine MFCD11043109 AKOS000257355 SY271761 2-[4-(3-Piperidylmethyl)-1-piperazinyl]pyrimidine

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.71
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
76.28
TPSA
44.29

LogP / Solubility

WLOGP
0.6
MLOGP
0.53
XLogP3
0.8
Consensus LogP
0.64
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-2.14
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.22
Class (SILICOS-IT)
Moderately 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)
-3.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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