[email protected]
CAS 1255716-72-3 Benzoic acid,4-[(5-pyrimidinylmethyl)amino]-,ethyl ester molecular structure lightbox
CAS RN: 1255716-72-3

Benzoic acid,4-[(5-pyrimidinylmethyl)amino]-,ethyl ester

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250427 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1255716-72-3
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1255716-72-3 / ethyl 4-(pyrimidin-5-ylmethylamino)benzoate

Standard CAS: 1255716-72-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1255716-72-3
Multi CAS
No
Molecular Formula
C14H15N3O2
Molecular Weight
257.290000
Exact Mass
257.116427
SMILES
CCOC(=O)C1=CC=C(C=C1)NCC2=CN=CN=C2
InChI
InChI=1S/C14H15N3O2/c1-2-19-14(18)12-3-5-13(6-4-12)17-9-11-7-15-10-16-8-11/h3-8,10,17H,2,9H2,1H3
InChIKey
XGEZVHGNVYQIAL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.21
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
71.76
TPSA
64.11

LogP / Solubility

WLOGP
2.27
MLOGP
2
XLogP3
1.9
Consensus LogP
2.06
Log S (ESOL)
-3
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.31
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.68

Drug-likeness / Medicinal Chemistry

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

Customers Also Viewed

Get In Touch

Contact Us