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CAS 1597008-13-3 2-(2-Pyrimidinyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine molecular structure lightbox
CAS RN: 1597008-13-3

2-(2-Pyrimidinyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251208 500mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1597008-13-3
  • Purity/Analytical Methods: >99.0%
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1597008-13-3 / 2-pyrimidin-2-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine

Standard CAS: 1597008-13-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1597008-13-3
Multi CAS
No
Molecular Formula
C11H11N5
Molecular Weight
213.240000
Exact Mass
213.101445
SMILES
C1CNCC2=CN=C(N=C21)C3=NC=CC=N3
InChI
InChI=1S/C11H11N5/c1-3-13-10(14-4-1)11-15-7-8-6-12-5-2-9(8)16-11/h1,3-4,7,12H,2,5-6H2
InChIKey
UFKPNWYLFWPKSF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.27
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
58.47
TPSA
63.59

LogP / Solubility

WLOGP
0.58
MLOGP
0.51
XLogP3
-0.4
Consensus LogP
0.23
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.73
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.65
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)
-3.61

Drug-likeness / Medicinal Chemistry

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

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