7-(1,1-difluoroethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione;methyl 2-amino-4-(1,1-difluoroethyl)-5-(2-methylpyrazol-3-yl)benzoate

C30H31F4N7O6S — CID 160996649

About 7-(1,1-difluoroethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione;methyl 2-amino-4-(1,1-difluoroethyl)-5-(2-methylpyrazol-3-yl)benzoate

7-(1,1-difluoroethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione;methyl 2-amino-4-(1,1-difluoroethyl)-5-(2-methylpyrazol-3-yl)benzoate (PubChem CID 160996649) has the molecular formula C30H31F4N7O6S and a molecular weight of 693.68 g/mol. Its IUPAC name is 7-(1,1-difluoroethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione;methyl 2-amino-4-(1,1-difluoroethyl)-5-(2-methylpyrazol-3-yl)benzoate.

Molecular Properties

• Compound Name: 7-(1,1-difluoroethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione;methyl 2-amino-4-(1,1-difluoroethyl)-5-(2-methylpyrazol-3-yl)benzoate
• PubChem CID: 160996649
• Molecular Formula: C30H31F4N7O6S
• Molecular Weight: 693.68 g/mol
• Exact Mass: 693.20
• IUPAC Name: 7-(1,1-difluoroethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione;methyl 2-amino-4-(1,1-difluoroethyl)-5-(2-methylpyrazol-3-yl)benzoate
• SMILES: COC(=O)c1cc(-c2ccnn2C)c(C(C)(F)F)cc1N.Cn1nccc1-c1cc2c(=O)n(CS(C)(=O)=O)c(=O)[nH]c2cc1C(C)(F)F
• InChI: InChI=1S/C16H16F2N4O4S.C14H15F2N3O2/c1-16(17,18)11-7-12-10(6-9(11)13-4-5-19-21(13)2)14(23)22(15(24)20-12)8-27(3,25)26;1-14(15,16)10-7-11(17)9(13(20)21-3)6-8(10)12-4-5-18-19(12)2/h4-7H,8H2,1-3H3,(H,20,24);4-7H,17H2,1-3H3
• InChIKey: TVIIZPQIIAKYLK-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 176.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.68
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-(1,1-difluoroethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione;methyl 2-amino-4-(1,1-difluoroethyl)-5-(2-methylpyrazol-3-yl)benzoate (CID 160996649) is 7-(1,1-difluoroethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione;methyl 2-amino-4-(1,1-difluoroethyl)-5-(2-methylpyrazol-3-yl)benzoate.

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

The canonical SMILES for 7-(1,1-difluoroethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione;methyl 2-amino-4-(1,1-difluoroethyl)-5-(2-methylpyrazol-3-yl)benzoate is COC(=O)c1cc(-c2ccnn2C)c(C(C)(F)F)cc1N.Cn1nccc1-c1cc2c(=O)n(CS(C)(=O)=O)c(=O)[nH]c2cc1C(C)(F)F.

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

The InChIKey is TVIIZPQIIAKYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N4O4S.C14H15F2N3O2/c1-16(17,18)11-7-12-10(6-9(11)13-4-5-19-21(13)2)14(23)22(15(24)20-12)8-27(3,25)26;1-14(15,16)10-7-11(17)9(13(20)21-3)6-8(10)12-4-5-18-19(12)2/h4-7H,8H2,1-3H3,(H,20,24);4-7H,17H2,1-3H3.

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

7-(1,1-difluoroethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione;methyl 2-amino-4-(1,1-difluoroethyl)-5-(2-methylpyrazol-3-yl)benzoate has a molecular weight of 693.68 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1,1-difluoroethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione;methyl 2-amino-4-(1,1-difluoroethyl)-5-(2-methylpyrazol-3-yl)benzoate is sourced from PubChem (CID 160996649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).