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

C25H29FN6O7 — CID 56642221

About 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

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 (PubChem CID 56642221) has the molecular formula C25H29FN6O7 and a molecular weight of 549.57 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 56642221
• Molecular Formula: C25H29FN6O7
• Molecular Weight: 549.57 g/mol
• Exact Mass: 549.24
• IUPAC Name: 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
• SMILES: [2H]C([2H])(NC(=O)c1nc(C(C)(C)NC(=O)c2nnc(C)o2)n(C([2H])([2H])[2H])c(=O)c1OCC(=O)CCOC)c1ccc(F)cc1
• InChI: InChI=1S/C25H29FN6O7/c1-14-30-31-22(39-14)21(35)29-25(2,3)24-28-18(20(34)27-12-15-6-8-16(26)9-7-15)19(23(36)32(24)4)38-13-17(33)10-11-37-5/h6-9H,10-13H2,1-5H3,(H,27,34)(H,29,35)/i4D3,12D2
• InChIKey: XTIUPAMFNBDZEV-VOFBZVMOSA-N
• XLogP: 1.19
• TPSA: 167.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.57
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is [2H]C([2H])(NC(=O)c1nc(C(C)(C)NC(=O)c2nnc(C)o2)n(C([2H])([2H])[2H])c(=O)c1OCC(=O)CCOC)c1ccc(F)cc1.

What is the InChIKey of 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?

The InChIKey is XTIUPAMFNBDZEV-VOFBZVMOSA-N. The full InChI is InChI=1S/C25H29FN6O7/c1-14-30-31-22(39-14)21(35)29-25(2,3)24-28-18(20(34)27-12-15-6-8-16(26)9-7-15)19(23(36)32(24)4)38-13-17(33)10-11-37-5/h6-9H,10-13H2,1-5H3,(H,27,34)(H,29,35)/i4D3,12D2.

What are the key properties of 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?

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 has a molecular weight of 549.57 g/mol, XLogP of 1.19, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 56642221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).