methyl 2-amino-5-(1-propan-2-yloxypropyl)-4-(trifluoromethyl)benzoate;3-(methylsulfonylmethyl)-6-(1-propan-2-yloxypropyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione

C32H41F6N3O8S — CID 157152745

About methyl 2-amino-5-(1-propan-2-yloxypropyl)-4-(trifluoromethyl)benzoate;3-(methylsulfonylmethyl)-6-(1-propan-2-yloxypropyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione

methyl 2-amino-5-(1-propan-2-yloxypropyl)-4-(trifluoromethyl)benzoate;3-(methylsulfonylmethyl)-6-(1-propan-2-yloxypropyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione (PubChem CID 157152745) has the molecular formula C32H41F6N3O8S and a molecular weight of 741.75 g/mol. Its IUPAC name is methyl 2-amino-5-(1-propan-2-yloxypropyl)-4-(trifluoromethyl)benzoate;3-(methylsulfonylmethyl)-6-(1-propan-2-yloxypropyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione.

Molecular Properties

• Compound Name: methyl 2-amino-5-(1-propan-2-yloxypropyl)-4-(trifluoromethyl)benzoate;3-(methylsulfonylmethyl)-6-(1-propan-2-yloxypropyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
• PubChem CID: 157152745
• Molecular Formula: C32H41F6N3O8S
• Molecular Weight: 741.75 g/mol
• Exact Mass: 741.25
• IUPAC Name: methyl 2-amino-5-(1-propan-2-yloxypropyl)-4-(trifluoromethyl)benzoate;3-(methylsulfonylmethyl)-6-(1-propan-2-yloxypropyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
• SMILES: CCC(OC(C)C)c1cc(C(=O)OC)c(N)cc1C(F)(F)F.CCC(OC(C)C)c1cc2c(=O)n(CS(C)(=O)=O)c(=O)[nH]c2cc1C(F)(F)F
• InChI: InChI=1S/C17H21F3N2O5S.C15H20F3NO3/c1-5-14(27-9(2)3)10-6-11-13(7-12(10)17(18,19)20)21-16(24)22(15(11)23)8-28(4,25)26;1-5-13(22-8(2)3)9-6-10(14(20)21-4)12(19)7-11(9)15(16,17)18/h6-7,9,14H,5,8H2,1-4H3,(H,21,24);6-8,13H,5,19H2,1-4H3
• InChIKey: ALLGKWWXAGFYCG-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 159.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.75
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(1-propan-2-yloxypropyl)-4-(trifluoromethyl)benzoate;3-(methylsulfonylmethyl)-6-(1-propan-2-yloxypropyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione?

The IUPAC name of methyl 2-amino-5-(1-propan-2-yloxypropyl)-4-(trifluoromethyl)benzoate;3-(methylsulfonylmethyl)-6-(1-propan-2-yloxypropyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione (CID 157152745) is methyl 2-amino-5-(1-propan-2-yloxypropyl)-4-(trifluoromethyl)benzoate;3-(methylsulfonylmethyl)-6-(1-propan-2-yloxypropyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione.

What is the SMILES notation for methyl 2-amino-5-(1-propan-2-yloxypropyl)-4-(trifluoromethyl)benzoate;3-(methylsulfonylmethyl)-6-(1-propan-2-yloxypropyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione?

The canonical SMILES for methyl 2-amino-5-(1-propan-2-yloxypropyl)-4-(trifluoromethyl)benzoate;3-(methylsulfonylmethyl)-6-(1-propan-2-yloxypropyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione is CCC(OC(C)C)c1cc(C(=O)OC)c(N)cc1C(F)(F)F.CCC(OC(C)C)c1cc2c(=O)n(CS(C)(=O)=O)c(=O)[nH]c2cc1C(F)(F)F.

What is the InChIKey of methyl 2-amino-5-(1-propan-2-yloxypropyl)-4-(trifluoromethyl)benzoate;3-(methylsulfonylmethyl)-6-(1-propan-2-yloxypropyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione?

The InChIKey is ALLGKWWXAGFYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O5S.C15H20F3NO3/c1-5-14(27-9(2)3)10-6-11-13(7-12(10)17(18,19)20)21-16(24)22(15(11)23)8-28(4,25)26;1-5-13(22-8(2)3)9-6-10(14(20)21-4)12(19)7-11(9)15(16,17)18/h6-7,9,14H,5,8H2,1-4H3,(H,21,24);6-8,13H,5,19H2,1-4H3.

What are the key properties of methyl 2-amino-5-(1-propan-2-yloxypropyl)-4-(trifluoromethyl)benzoate;3-(methylsulfonylmethyl)-6-(1-propan-2-yloxypropyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione?

methyl 2-amino-5-(1-propan-2-yloxypropyl)-4-(trifluoromethyl)benzoate;3-(methylsulfonylmethyl)-6-(1-propan-2-yloxypropyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione has a molecular weight of 741.75 g/mol, XLogP of 6.54, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-amino-5-(1-propan-2-yloxypropyl)-4-(trifluoromethyl)benzoate;3-(methylsulfonylmethyl)-6-(1-propan-2-yloxypropyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione is sourced from PubChem (CID 157152745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).