1-[(2R,4S,5R)-4-but-2-ynoxy-5-(methoxymethoxymethyl)oxolan-2-yl]-3-(4-methoxybenzoyl)-5-(trifluoromethyl)pyrimidine-2,4-dione

C24H25F3N2O8 — CID 139611846

About 1-[(2R,4S,5R)-4-but-2-ynoxy-5-(methoxymethoxymethyl)oxolan-2-yl]-3-(4-methoxybenzoyl)-5-(trifluoromethyl)pyrimidine-2,4-dione

1-[(2R,4S,5R)-4-but-2-ynoxy-5-(methoxymethoxymethyl)oxolan-2-yl]-3-(4-methoxybenzoyl)-5-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 139611846) has the molecular formula C24H25F3N2O8 and a molecular weight of 526.46 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-but-2-ynoxy-5-(methoxymethoxymethyl)oxolan-2-yl]-3-(4-methoxybenzoyl)-5-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4S,5R)-4-but-2-ynoxy-5-(methoxymethoxymethyl)oxolan-2-yl]-3-(4-methoxybenzoyl)-5-(trifluoromethyl)pyrimidine-2,4-dione
• PubChem CID: 139611846
• Molecular Formula: C24H25F3N2O8
• Molecular Weight: 526.46 g/mol
• Exact Mass: 526.16
• IUPAC Name: 1-[(2R,4S,5R)-4-but-2-ynoxy-5-(methoxymethoxymethyl)oxolan-2-yl]-3-(4-methoxybenzoyl)-5-(trifluoromethyl)pyrimidine-2,4-dione
• 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]1COCOC
• InChI: InChI=1S/C24H25F3N2O8/c1-4-5-10-36-18-11-20(37-19(18)13-35-14-33-2)28-12-17(24(25,26)27)22(31)29(23(28)32)21(30)15-6-8-16(34-3)9-7-15/h6-9,12,18-20H,10-11,13-14H2,1-3H3/t18-,19+,20+/m0/s1
• InChIKey: XVQVMRNYRZURRQ-XUVXKRRUSA-N
• XLogP: 2.04
• TPSA: 107.22 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.46
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-but-2-ynoxy-5-(methoxymethoxymethyl)oxolan-2-yl]-3-(4-methoxybenzoyl)-5-(trifluoromethyl)pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4S,5R)-4-but-2-ynoxy-5-(methoxymethoxymethyl)oxolan-2-yl]-3-(4-methoxybenzoyl)-5-(trifluoromethyl)pyrimidine-2,4-dione (CID 139611846) is 1-[(2R,4S,5R)-4-but-2-ynoxy-5-(methoxymethoxymethyl)oxolan-2-yl]-3-(4-methoxybenzoyl)-5-(trifluoromethyl)pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,4S,5R)-4-but-2-ynoxy-5-(methoxymethoxymethyl)oxolan-2-yl]-3-(4-methoxybenzoyl)-5-(trifluoromethyl)pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4S,5R)-4-but-2-ynoxy-5-(methoxymethoxymethyl)oxolan-2-yl]-3-(4-methoxybenzoyl)-5-(trifluoromethyl)pyrimidine-2,4-dione 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]1COCOC.

What is the InChIKey of 1-[(2R,4S,5R)-4-but-2-ynoxy-5-(methoxymethoxymethyl)oxolan-2-yl]-3-(4-methoxybenzoyl)-5-(trifluoromethyl)pyrimidine-2,4-dione?

The InChIKey is XVQVMRNYRZURRQ-XUVXKRRUSA-N. The full InChI is InChI=1S/C24H25F3N2O8/c1-4-5-10-36-18-11-20(37-19(18)13-35-14-33-2)28-12-17(24(25,26)27)22(31)29(23(28)32)21(30)15-6-8-16(34-3)9-7-15/h6-9,12,18-20H,10-11,13-14H2,1-3H3/t18-,19+,20+/m0/s1.

What are the key properties of 1-[(2R,4S,5R)-4-but-2-ynoxy-5-(methoxymethoxymethyl)oxolan-2-yl]-3-(4-methoxybenzoyl)-5-(trifluoromethyl)pyrimidine-2,4-dione?

1-[(2R,4S,5R)-4-but-2-ynoxy-5-(methoxymethoxymethyl)oxolan-2-yl]-3-(4-methoxybenzoyl)-5-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 526.46 g/mol, XLogP of 2.04, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5R)-4-but-2-ynoxy-5-(methoxymethoxymethyl)oxolan-2-yl]-3-(4-methoxybenzoyl)-5-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 139611846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).