N-[1,1,1,3,3,3-hexadeuterio-2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-5-(trideuteriomethyl)-1,3,4-oxadiazole-2-carboxamide

C20H21FN6O5 — CID 54749256

IUPACN-[1,1,1,3,3,3-hexadeuterio-2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-5-(trideuteriomethyl)-1,3,4-oxadiazole-2-carboxamide
SMILES[2H]C([2H])([2H])c1nnc(C(=O)NC(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)(C([2H])([2H])[2H])C([2H])([2H])[2H])o1
InChIInChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)/i1D3,2D3,3D3
InChIKeyCZFFBEXEKNGXKS-GQALSZNTSA-N
MW453.48 g/mol
LogP0.91
Rot. Bonds9

About N-[1,1,1,3,3,3-hexadeuterio-2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-5-(trideuteriomethyl)-1,3,4-oxadiazole-2-carboxamide

N-[1,1,1,3,3,3-hexadeuterio-2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-5-(trideuteriomethyl)-1,3,4-oxadiazole-2-carboxamide (PubChem CID 54749256) has the molecular formula C20H21FN6O5 and a molecular weight of 453.48 g/mol. Its IUPAC name is N-[1,1,1,3,3,3-hexadeuterio-2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-5-(trideuteriomethyl)-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[1,1,1,3,3,3-hexadeuterio-2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-5-(trideuteriomethyl)-1,3,4-oxadiazole-2-carboxamide
PubChem CID54749256
Molecular FormulaC20H21FN6O5
Molecular Weight453.48 g/mol
Exact Mass453.21
IUPAC NameN-[1,1,1,3,3,3-hexadeuterio-2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-5-(trideuteriomethyl)-1,3,4-oxadiazole-2-carboxamide
SMILES[2H]C([2H])([2H])c1nnc(C(=O)NC(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)(C([2H])([2H])[2H])C([2H])([2H])[2H])o1
InChIInChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)/i1D3,2D3,3D3
InChIKeyCZFFBEXEKNGXKS-GQALSZNTSA-N
XLogP0.91
TPSA152.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[1,1,1,3,3,3-hexadeuterio-2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-5-(trideuteriomethyl)-1,3,4-oxadiazole-2-carboxamide with MolForge

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Related Compounds

potassium;N-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-5-methyl-1,3,4-oxadiazole-2-carboxamide;4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-olate
CID 158098232
[4-[(4-fluorophenyl)methylcarbamoyl]-2-[1,1,1,3,3,3-hexadeuterio-2-[[5-(trideuteriomethyl)-1,3,4-oxadiazole-2-carbonyl]amino]propan-2-yl]-1-methyl-6-oxopyrimidin-5-yl] 3-(2-methoxyethoxy)propanoate
CID 56641693
N-[[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]methyl]-5-methyl-1,3,4-oxadiazole-2-carboxamide
CID 155524016
2-(2-benzamidopropan-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
CID 122610194
[4-[(4-fluorophenyl)methylcarbamoyl]-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxo-1-(trideuteriomethyl)pyrimidin-5-yl] 3-(2-methoxyethoxy)propanoate
CID 56641563
2-(2-aminopropan-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide;N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[2-(methylamino)propan-2-yl]-6-oxopyrimidine-4-carboxamide;methane
CID 158326909
2-[2-(dimethylsulfamoylamino)propan-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
CID 54737242
cyclopropylmethyl 1-[4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl]oxyethyl carbonate
CID 72948777
(2R,3R,4R,5R,6R)-6-[4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 124523505
6-[4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 75213069
(1S,2R,3S,4R)-5-[4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl]oxy-2,3,4-trihydroxycyclohexane-1-carboxylic acid
CID 163199458
potassium N-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-5,6-dioxopyrimidin-2-id-2-yl]propan-2-yl]-5-methyl-1,3,4-oxadiazole-2-carboxamide
CID 121493846

Frequently Asked Questions

What is the IUPAC name of N-[1,1,1,3,3,3-hexadeuterio-2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-5-(trideuteriomethyl)-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of N-[1,1,1,3,3,3-hexadeuterio-2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-5-(trideuteriomethyl)-1,3,4-oxadiazole-2-carboxamide (CID 54749256) is N-[1,1,1,3,3,3-hexadeuterio-2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-5-(trideuteriomethyl)-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for N-[1,1,1,3,3,3-hexadeuterio-2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-5-(trideuteriomethyl)-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for N-[1,1,1,3,3,3-hexadeuterio-2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-5-(trideuteriomethyl)-1,3,4-oxadiazole-2-carboxamide is [2H]C([2H])([2H])c1nnc(C(=O)NC(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)(C([2H])([2H])[2H])C([2H])([2H])[2H])o1.
What is the InChIKey of N-[1,1,1,3,3,3-hexadeuterio-2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-5-(trideuteriomethyl)-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is CZFFBEXEKNGXKS-GQALSZNTSA-N. The full InChI is InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)/i1D3,2D3,3D3.
What are the key properties of N-[1,1,1,3,3,3-hexadeuterio-2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-5-(trideuteriomethyl)-1,3,4-oxadiazole-2-carboxamide?
N-[1,1,1,3,3,3-hexadeuterio-2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-5-(trideuteriomethyl)-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 453.48 g/mol, XLogP of 0.91, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,1,1,3,3,3-hexadeuterio-2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-5-(trideuteriomethyl)-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 54749256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).