![CAS 669745-87-3 2-[(4-methylphenyl)amino]-6-{[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]methyl}pyrimidin-4-ol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/669745-87-3.gif)
CAS RN: 669745-87-3
2-[(4-methylphenyl)amino]-6-{[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]methyl}pyrimidin-4-ol
- Product code: SSC-176626
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: 0.1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
669745-87-3 / 2-(4-methylanilino)-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1H-pyrimidin-6-one
Basic Information
CAS
669745-87-3
Multi CAS
Yes
Molecular Formula
C19H17N7OS
Molecular Weight
391.500000
Exact Mass
391.121529
InChI
InChI=1S/C19H17N7OS/c1-13-7-9-14(10-8-13)20-18-21-15(11-17(27)22-18)12-28-19-23-24-25-26(19)16-5-3-2-4-6-16/h2-11H,12H2,1H3,(H2,20,21,22,27)
InChIKey
ZAMNYYONJJGJGX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
23
Fraction Csp3
0.11
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
2
Molar refractivity
108.03
TPSA
101.38
LogP / Solubility
WLOGP
3.09
MLOGP
2.74
XLogP3
2.7
Consensus LogP
2.84
Log S (ESOL)
-4.43
Class (ESOL)
Slightly soluble
Log S (Ali)
-5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.49
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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