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CAS 201287-93-6 ETHYL 4-(4-FLUOROPHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TETRAHYDRO-5-PYRIMIDINECARBOXYLATE molecular structure lightbox
CAS RN: 201287-93-6

ETHYL 4-(4-FLUOROPHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TETRAHYDRO-5-PYRIMIDINECARBOXYLATE

  • Product code: SSC-094957
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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 201287-93-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

201287-93-6 / ethyl 4-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

Standard CAS: 201287-93-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
201287-93-6
Multi CAS
No
Molecular Formula
C14H15FN2O2S
Molecular Weight
294.350000
Exact Mass
294.083827
SMILES
CCOC(=O)C1=C(NC(=S)NC1C2=CC=C(C=C2)F)C
InChI
InChI=1S/C14H15FN2O2S/c1-3-19-13(18)11-8(2)16-14(20)17-12(11)9-4-6-10(15)7-5-9/h4-7,12H,3H2,1-2H3,(H2,16,17,20)
InChIKey
LBYDQMRZVHNNFG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
77.34
TPSA
50.36

LogP / Solubility

WLOGP
2.18
MLOGP
1.93
XLogP3
2.1
Consensus LogP
2.07
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.74
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.97

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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