[(2R,3S,5R)-3-but-2-ynoxy-5-[3-(4-methoxybenzoyl)-2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-2-yl]methyl 2,2-dimethylpropanoate

C27H29F3N2O8 — CID 139611702

About [(2R,3S,5R)-3-but-2-ynoxy-5-[3-(4-methoxybenzoyl)-2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3S,5R)-3-but-2-ynoxy-5-[3-(4-methoxybenzoyl)-2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 139611702) has the molecular formula C27H29F3N2O8 and a molecular weight of 566.53 g/mol. Its IUPAC name is [(2R,3S,5R)-3-but-2-ynoxy-5-[3-(4-methoxybenzoyl)-2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-3-but-2-ynoxy-5-[3-(4-methoxybenzoyl)-2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-2-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 139611702
• Molecular Formula: C27H29F3N2O8
• Molecular Weight: 566.53 g/mol
• Exact Mass: 566.19
• IUPAC Name: [(2R,3S,5R)-3-but-2-ynoxy-5-[3-(4-methoxybenzoyl)-2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-2-yl]methyl 2,2-dimethylpropanoate
• SMILES: CC#CCO[C@H]1C[C@H](n2cc(C(F)(F)F)c(=O)n(C(=O)c3ccc(OC)cc3)c2=O)O[C@@H]1COC(=O)C(C)(C)C
• InChI: InChI=1S/C27H29F3N2O8/c1-6-7-12-38-19-13-21(40-20(19)15-39-24(35)26(2,3)4)31-14-18(27(28,29)30)23(34)32(25(31)36)22(33)16-8-10-17(37-5)11-9-16/h8-11,14,19-21H,12-13,15H2,1-5H3/t19-,20+,21+/m0/s1
• InChIKey: GICXVLMNVSGDFI-PWRODBHTSA-N
• XLogP: 3.01
• TPSA: 115.06 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.53
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-but-2-ynoxy-5-[3-(4-methoxybenzoyl)-2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-2-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [(2R,3S,5R)-3-but-2-ynoxy-5-[3-(4-methoxybenzoyl)-2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-2-yl]methyl 2,2-dimethylpropanoate (CID 139611702) is [(2R,3S,5R)-3-but-2-ynoxy-5-[3-(4-methoxybenzoyl)-2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-2-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(2R,3S,5R)-3-but-2-ynoxy-5-[3-(4-methoxybenzoyl)-2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-2-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [(2R,3S,5R)-3-but-2-ynoxy-5-[3-(4-methoxybenzoyl)-2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-2-yl]methyl 2,2-dimethylpropanoate is CC#CCO[C@H]1C[C@H](n2cc(C(F)(F)F)c(=O)n(C(=O)c3ccc(OC)cc3)c2=O)O[C@@H]1COC(=O)C(C)(C)C.

What is the InChIKey of [(2R,3S,5R)-3-but-2-ynoxy-5-[3-(4-methoxybenzoyl)-2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-2-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is GICXVLMNVSGDFI-PWRODBHTSA-N. The full InChI is InChI=1S/C27H29F3N2O8/c1-6-7-12-38-19-13-21(40-20(19)15-39-24(35)26(2,3)4)31-14-18(27(28,29)30)23(34)32(25(31)36)22(33)16-8-10-17(37-5)11-9-16/h8-11,14,19-21H,12-13,15H2,1-5H3/t19-,20+,21+/m0/s1.

What are the key properties of [(2R,3S,5R)-3-but-2-ynoxy-5-[3-(4-methoxybenzoyl)-2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-2-yl]methyl 2,2-dimethylpropanoate?

[(2R,3S,5R)-3-but-2-ynoxy-5-[3-(4-methoxybenzoyl)-2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 566.53 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-3-but-2-ynoxy-5-[3-(4-methoxybenzoyl)-2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 139611702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).