[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

C26H31FN6O8 — CID 56641563

IUPAC[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
SMILES[2H]C([2H])([2H])n1c(C(C)(C)NC(=O)c2nnc(C)o2)nc(C(=O)NCc2ccc(F)cc2)c(OC(=O)CCOCCOC)c1=O
InChIInChI=1S/C26H31FN6O8/c1-15-31-32-23(40-15)22(36)30-26(2,3)25-29-19(21(35)28-14-16-6-8-17(27)9-7-16)20(24(37)33(25)4)41-18(34)10-11-39-13-12-38-5/h6-9H,10-14H2,1-5H3,(H,28,35)(H,30,36)/i4D3
InChIKeyQKNHRFIUUMHRAA-GKOSEXJESA-N
MW577.58 g/mol
LogP1.16
Rot. Bonds14

About [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

[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 (PubChem CID 56641563) has the molecular formula C26H31FN6O8 and a molecular weight of 577.58 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID56641563
Molecular FormulaC26H31FN6O8
Molecular Weight577.58 g/mol
Exact Mass577.24
IUPAC Name[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
SMILES[2H]C([2H])([2H])n1c(C(C)(C)NC(=O)c2nnc(C)o2)nc(C(=O)NCc2ccc(F)cc2)c(OC(=O)CCOCCOC)c1=O
InChIInChI=1S/C26H31FN6O8/c1-15-31-32-23(40-15)22(36)30-26(2,3)25-29-19(21(35)28-14-16-6-8-17(27)9-7-16)20(24(37)33(25)4)41-18(34)10-11-39-13-12-38-5/h6-9H,10-14H2,1-5H3,(H,28,35)(H,30,36)/i4D3
InChIKeyQKNHRFIUUMHRAA-GKOSEXJESA-N
XLogP1.16
TPSA176.77 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.58
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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-[2-[4-[[dideuterio-(4-fluorophenyl)methyl]carbamoyl]-5-(4-methoxy-2-oxobutoxy)-6-oxo-1-(trideuteriomethyl)pyrimidin-2-yl]propan-2-yl]-5-methyl-1,3,4-oxadiazole-2-carboxamide
CID 56642221
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
(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
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
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
N-[[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]methyl]-5-methyl-1,3,4-oxadiazole-2-carboxamide
CID 155524016
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
potassium 4-[(4-fluorophenyl)methylcarbamoyl]-1-methylidene-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-1-ium-5-olate
CID 118855460
2-(2-benzamidopropan-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
CID 122610194

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is [2H]C([2H])([2H])n1c(C(C)(C)NC(=O)c2nnc(C)o2)nc(C(=O)NCc2ccc(F)cc2)c(OC(=O)CCOCCOC)c1=O.
What is the InChIKey of [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?
The InChIKey is QKNHRFIUUMHRAA-GKOSEXJESA-N. The full InChI is InChI=1S/C26H31FN6O8/c1-15-31-32-23(40-15)22(36)30-26(2,3)25-29-19(21(35)28-14-16-6-8-17(27)9-7-16)20(24(37)33(25)4)41-18(34)10-11-39-13-12-38-5/h6-9H,10-14H2,1-5H3,(H,28,35)(H,30,36)/i4D3.
What are the key properties of [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?
[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 has a molecular weight of 577.58 g/mol, XLogP of 1.16, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 56641563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).