ethyl N-[2,4-dioxo-6-pyrrol-1-yl-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate

C17H15F3N4O6S — CID 54755222

IUPACethyl N-[2,4-dioxo-6-pyrrol-1-yl-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate
SMILESCCOC(=O)N(n1c(=O)[nH]c2cc(C(F)(F)F)c(-n3cccc3)cc2c1=O)S(C)(=O)=O
InChIInChI=1S/C17H15F3N4O6S/c1-3-30-16(27)24(31(2,28)29)23-14(25)10-8-13(22-6-4-5-7-22)11(17(18,19)20)9-12(10)21-15(23)26/h4-9H,3H2,1-2H3,(H,21,26)
InChIKeyJLIWMWNRPMAQDE-UHFFFAOYSA-N
MW460.39 g/mol
LogP1.55
Rot. Bonds4

About ethyl N-[2,4-dioxo-6-pyrrol-1-yl-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate

ethyl N-[2,4-dioxo-6-pyrrol-1-yl-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate (PubChem CID 54755222) has the molecular formula C17H15F3N4O6S and a molecular weight of 460.39 g/mol. Its IUPAC name is ethyl N-[2,4-dioxo-6-pyrrol-1-yl-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate.

Molecular Properties

Compound Nameethyl N-[2,4-dioxo-6-pyrrol-1-yl-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate
PubChem CID54755222
Molecular FormulaC17H15F3N4O6S
Molecular Weight460.39 g/mol
Exact Mass460.07
IUPAC Nameethyl N-[2,4-dioxo-6-pyrrol-1-yl-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate
SMILESCCOC(=O)N(n1c(=O)[nH]c2cc(C(F)(F)F)c(-n3cccc3)cc2c1=O)S(C)(=O)=O
InChIInChI=1S/C17H15F3N4O6S/c1-3-30-16(27)24(31(2,28)29)23-14(25)10-8-13(22-6-4-5-7-22)11(17(18,19)20)9-12(10)21-15(23)26/h4-9H,3H2,1-2H3,(H,21,26)
InChIKeyJLIWMWNRPMAQDE-UHFFFAOYSA-N
XLogP1.55
TPSA123.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.39
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl N-[2,4-dioxo-6-pyrrol-1-yl-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate with MolForge

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Related Compounds

butyl N-[6-(1-methoxypropyl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate
CID 54756305
propyl N-[2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate
CID 54755830
N-[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylhexanamide
CID 54754879
N-[2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylpropanamide
CID 67469933
N-[2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylpentanamide
CID 67471042
N-[6-[(1Z)-1-[amino(propan-2-yl)amino]buta-1,3-dienyl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-3-methylsulfanyl-N-methylsulfonylpropanamide
CID 88889067
N-[2,4-dioxo-6-[(2R)-oxolan-2-yl]-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylhexanamide
CID 67469912
N-[6-[3-(hydroxymethyl)pyrrol-1-yl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide;[1-[3-(methanesulfonamido)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-6-yl]pyrrol-3-yl]methyl acetate
CID 158675851
N-[6-amino-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide;[1-[3-(methanesulfonamido)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-6-yl]pyrrol-3-yl]methyl acetate
CID 158833174
6-butanoyl-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 58532926
pentyl N-[7-ethyl-6-(2-methylpyrazol-3-yl)-2,4-dioxo-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate
CID 54755590
N-[6-[4-(hydroxymethyl)imidazol-1-yl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
CID 11697424

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2,4-dioxo-6-pyrrol-1-yl-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate?
The IUPAC name of ethyl N-[2,4-dioxo-6-pyrrol-1-yl-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate (CID 54755222) is ethyl N-[2,4-dioxo-6-pyrrol-1-yl-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate.
What is the SMILES notation for ethyl N-[2,4-dioxo-6-pyrrol-1-yl-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate?
The canonical SMILES for ethyl N-[2,4-dioxo-6-pyrrol-1-yl-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate is CCOC(=O)N(n1c(=O)[nH]c2cc(C(F)(F)F)c(-n3cccc3)cc2c1=O)S(C)(=O)=O.
What is the InChIKey of ethyl N-[2,4-dioxo-6-pyrrol-1-yl-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate?
The InChIKey is JLIWMWNRPMAQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O6S/c1-3-30-16(27)24(31(2,28)29)23-14(25)10-8-13(22-6-4-5-7-22)11(17(18,19)20)9-12(10)21-15(23)26/h4-9H,3H2,1-2H3,(H,21,26).
What are the key properties of ethyl N-[2,4-dioxo-6-pyrrol-1-yl-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate?
ethyl N-[2,4-dioxo-6-pyrrol-1-yl-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate has a molecular weight of 460.39 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2,4-dioxo-6-pyrrol-1-yl-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate is sourced from PubChem (CID 54755222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).