6-(5-methyl-2H-pyrrol-3-yl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione;3-(methylsulfonylmethyl)-6-[5-methyl-2-[2-(trimethylsilylmethoxy)ethyl]pyrazol-3-yl]-7-(trifluoromethyl)-1H-quinazoline-2,4-dione

C37H41F6N7O9S2Si — CID 157470378

IUPAC6-(5-methyl-2H-pyrrol-3-yl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione;3-(methylsulfonylmethyl)-6-[5-methyl-2-[2-(trimethylsilylmethoxy)ethyl]pyrazol-3-yl]-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
SMILESCC1=NCC(c2cc3c(=O)n(CS(C)(=O)=O)c(=O)[nH]c3cc2C(F)(F)F)=C1.Cc1cc(-c2cc3c(=O)n(CS(C)(=O)=O)c(=O)[nH]c3cc2C(F)(F)F)n(CCOC[Si](C)(C)C)n1
InChIInChI=1S/C21H27F3N4O5SSi.C16H14F3N3O4S/c1-13-8-18(28(26-13)6-7-33-12-35(3,4)5)14-9-15-17(10-16(14)21(22,23)24)25-20(30)27(19(15)29)11-34(2,31)32;1-8-3-9(6-20-8)10-4-11-13(5-12(10)16(17,18)19)21-15(24)22(14(11)23)7-27(2,25)26/h8-10H,6-7,11-12H2,1-5H3,(H,25,30);3-5H,6-7H2,1-2H3,(H,21,24)
InChIKeyBUYRWGUHEHRZON-UHFFFAOYSA-N
MW933.98 g/mol
LogP4.35
Rot. Bonds11

About 6-(5-methyl-2H-pyrrol-3-yl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione;3-(methylsulfonylmethyl)-6-[5-methyl-2-[2-(trimethylsilylmethoxy)ethyl]pyrazol-3-yl]-7-(trifluoromethyl)-1H-quinazoline-2,4-dione

6-(5-methyl-2H-pyrrol-3-yl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione;3-(methylsulfonylmethyl)-6-[5-methyl-2-[2-(trimethylsilylmethoxy)ethyl]pyrazol-3-yl]-7-(trifluoromethyl)-1H-quinazoline-2,4-dione (PubChem CID 157470378) has the molecular formula C37H41F6N7O9S2Si and a molecular weight of 933.98 g/mol. Its IUPAC name is 6-(5-methyl-2H-pyrrol-3-yl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione;3-(methylsulfonylmethyl)-6-[5-methyl-2-[2-(trimethylsilylmethoxy)ethyl]pyrazol-3-yl]-7-(trifluoromethyl)-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name6-(5-methyl-2H-pyrrol-3-yl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione;3-(methylsulfonylmethyl)-6-[5-methyl-2-[2-(trimethylsilylmethoxy)ethyl]pyrazol-3-yl]-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
PubChem CID157470378
Molecular FormulaC37H41F6N7O9S2Si
Molecular Weight933.98 g/mol
Exact Mass933.21
IUPAC Name6-(5-methyl-2H-pyrrol-3-yl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione;3-(methylsulfonylmethyl)-6-[5-methyl-2-[2-(trimethylsilylmethoxy)ethyl]pyrazol-3-yl]-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
SMILESCC1=NCC(c2cc3c(=O)n(CS(C)(=O)=O)c(=O)[nH]c3cc2C(F)(F)F)=C1.Cc1cc(-c2cc3c(=O)n(CS(C)(=O)=O)c(=O)[nH]c3cc2C(F)(F)F)n(CCOC[Si](C)(C)C)n1
InChIInChI=1S/C21H27F3N4O5SSi.C16H14F3N3O4S/c1-13-8-18(28(26-13)6-7-33-12-35(3,4)5)14-9-15-17(10-16(14)21(22,23)24)25-20(30)27(19(15)29)11-34(2,31)32;1-8-3-9(6-20-8)10-4-11-13(5-12(10)16(17,18)19)21-15(24)22(14(11)23)7-27(2,25)26/h8-10H,6-7,11-12H2,1-5H3,(H,25,30);3-5H,6-7H2,1-2H3,(H,21,24)
InChIKeyBUYRWGUHEHRZON-UHFFFAOYSA-N
XLogP4.35
TPSA217.41 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.98
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 6-(5-methyl-2H-pyrrol-3-yl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione;3-(methylsulfonylmethyl)-6-[5-methyl-2-[2-(trimethylsilylmethoxy)ethyl]pyrazol-3-yl]-7-(trifluoromethyl)-1H-quinazoline-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(5-methyl-2H-pyrrol-3-yl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione;3-(methylsulfonylmethyl)-6-[5-methyl-2-[2-(trimethylsilylmethoxy)ethyl]pyrazol-3-yl]-7-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The IUPAC name of 6-(5-methyl-2H-pyrrol-3-yl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione;3-(methylsulfonylmethyl)-6-[5-methyl-2-[2-(trimethylsilylmethoxy)ethyl]pyrazol-3-yl]-7-(trifluoromethyl)-1H-quinazoline-2,4-dione (CID 157470378) is 6-(5-methyl-2H-pyrrol-3-yl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione;3-(methylsulfonylmethyl)-6-[5-methyl-2-[2-(trimethylsilylmethoxy)ethyl]pyrazol-3-yl]-7-(trifluoromethyl)-1H-quinazoline-2,4-dione.
What is the SMILES notation for 6-(5-methyl-2H-pyrrol-3-yl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione;3-(methylsulfonylmethyl)-6-[5-methyl-2-[2-(trimethylsilylmethoxy)ethyl]pyrazol-3-yl]-7-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The canonical SMILES for 6-(5-methyl-2H-pyrrol-3-yl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione;3-(methylsulfonylmethyl)-6-[5-methyl-2-[2-(trimethylsilylmethoxy)ethyl]pyrazol-3-yl]-7-(trifluoromethyl)-1H-quinazoline-2,4-dione is CC1=NCC(c2cc3c(=O)n(CS(C)(=O)=O)c(=O)[nH]c3cc2C(F)(F)F)=C1.Cc1cc(-c2cc3c(=O)n(CS(C)(=O)=O)c(=O)[nH]c3cc2C(F)(F)F)n(CCOC[Si](C)(C)C)n1.
What is the InChIKey of 6-(5-methyl-2H-pyrrol-3-yl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione;3-(methylsulfonylmethyl)-6-[5-methyl-2-[2-(trimethylsilylmethoxy)ethyl]pyrazol-3-yl]-7-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The InChIKey is BUYRWGUHEHRZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4O5SSi.C16H14F3N3O4S/c1-13-8-18(28(26-13)6-7-33-12-35(3,4)5)14-9-15-17(10-16(14)21(22,23)24)25-20(30)27(19(15)29)11-34(2,31)32;1-8-3-9(6-20-8)10-4-11-13(5-12(10)16(17,18)19)21-15(24)22(14(11)23)7-27(2,25)26/h8-10H,6-7,11-12H2,1-5H3,(H,25,30);3-5H,6-7H2,1-2H3,(H,21,24).
What are the key properties of 6-(5-methyl-2H-pyrrol-3-yl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione;3-(methylsulfonylmethyl)-6-[5-methyl-2-[2-(trimethylsilylmethoxy)ethyl]pyrazol-3-yl]-7-(trifluoromethyl)-1H-quinazoline-2,4-dione?
6-(5-methyl-2H-pyrrol-3-yl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione;3-(methylsulfonylmethyl)-6-[5-methyl-2-[2-(trimethylsilylmethoxy)ethyl]pyrazol-3-yl]-7-(trifluoromethyl)-1H-quinazoline-2,4-dione has a molecular weight of 933.98 g/mol, XLogP of 4.35, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-methyl-2H-pyrrol-3-yl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione;3-(methylsulfonylmethyl)-6-[5-methyl-2-[2-(trimethylsilylmethoxy)ethyl]pyrazol-3-yl]-7-(trifluoromethyl)-1H-quinazoline-2,4-dione is sourced from PubChem (CID 157470378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).