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CAS 1189508-85-7 2-(1-Amino-1-methylethyl)-N-(4-fluorobenzyl)-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide-d3 molecular structure lightbox
CAS RN: 1189508-85-7

2-(1-Amino-1-methylethyl)-N-(4-fluorobenzyl)-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide-d3

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Batchno.20250424 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1189508-85-7
  • Purity/Analytical Methods: >99.0%
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1189508-85-7 / 2-(2-aminopropan-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1-(trideuteriomethyl)pyrimidine-4-carboxamide

2-(1-Amino-1-methylethyl)-N-(4-fluorobenzyl)-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide-d3 | 2-(1-Amino-1-methylethyl)-N-[(4-fluorophenyl)methyl]-1,6-dihydro-5-hydroxy-1-(methyl-d3)-6-oxo-4-pyrimidinecarboxamide | 2-(2-Aminopropan-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1-(trideuteriomethyl)pyrimidine-4-carboxamide

Standard CAS: 1189508-85-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1189508-85-7
Multi CAS
Yes
Molecular Formula
C16H19FN4O3
Molecular Weight
337.360000
Exact Mass
337.162949
SMILES
[2H]C([2H])([2H])N1C(=O)C(=C(N=C1C(C)(C)N)C(=O)NCC2=CC=C(C=C2)F)O
InChI
InChI=1S/C16H19FN4O3/c1-16(2,18)15-20-11(12(22)14(24)21(15)3)13(23)19-8-9-4-6-10(17)7-5-9/h4-7,22H,8,18H2,1-3H3,(H,19,23)/i3D3
InChIKey
AQLZTHZLYFFVIJ-HPRDVNIFSA-N
Synonyms
2-(1-Amino-1-methylethyl)-N-(4-fluorobenzyl)-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide-d3 2-(1-Amino-1-methylethyl)-N-[(4-fluorophenyl)methyl]-1,6-dihydro-5-hydroxy-1-(methyl-d3)-6-oxo-4-pyrimidinecarboxamide 2-(2-Aminopropan-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1-(trideuteriomethyl)pyrimidine-4-carboxamide

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.31
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
3
Molar refractivity
85.93
TPSA
110.24

LogP / Solubility

WLOGP
0.75
MLOGP
0.68
XLogP3
0.6
Consensus LogP
0.68
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.93
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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