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

C19H24F3N3O7S — CID 54756305

IUPACbutyl N-[6-(1-methoxypropyl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate
SMILESCCCCOC(=O)N(n1c(=O)[nH]c2cc(C(F)(F)F)c(C(CC)OC)cc2c1=O)S(C)(=O)=O
InChIInChI=1S/C19H24F3N3O7S/c1-5-7-8-32-18(28)25(33(4,29)30)24-16(26)12-9-11(15(6-2)31-3)13(19(20,21)22)10-14(12)23-17(24)27/h9-10,15H,5-8H2,1-4H3,(H,23,27)
InChIKeyJVAKPFMENMZQBU-UHFFFAOYSA-N
MW495.48 g/mol
LogP2.64
Rot. Bonds8

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

butyl N-[6-(1-methoxypropyl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate (PubChem CID 54756305) has the molecular formula C19H24F3N3O7S and a molecular weight of 495.48 g/mol. Its IUPAC name is butyl N-[6-(1-methoxypropyl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate.

Molecular Properties

Compound Namebutyl N-[6-(1-methoxypropyl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate
PubChem CID54756305
Molecular FormulaC19H24F3N3O7S
Molecular Weight495.48 g/mol
Exact Mass495.13
IUPAC Namebutyl N-[6-(1-methoxypropyl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate
SMILESCCCCOC(=O)N(n1c(=O)[nH]c2cc(C(F)(F)F)c(C(CC)OC)cc2c1=O)S(C)(=O)=O
InChIInChI=1S/C19H24F3N3O7S/c1-5-7-8-32-18(28)25(33(4,29)30)24-16(26)12-9-11(15(6-2)31-3)13(19(20,21)22)10-14(12)23-17(24)27/h9-10,15H,5-8H2,1-4H3,(H,23,27)
InChIKeyJVAKPFMENMZQBU-UHFFFAOYSA-N
XLogP2.64
TPSA127.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.48
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[2,4-dioxo-6-pyrrol-1-yl-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate
CID 54755222
pentyl N-[7-ethyl-6-(2-methylpyrazol-3-yl)-2,4-dioxo-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate
CID 54755590
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
N-[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylhexanamide
CID 54754879
N-[2,4-dioxo-6-[(2R)-oxolan-2-yl]-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylhexanamide
CID 67469912
N-[2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylpropanamide
CID 67469933
6-(1-hydroxyethyl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 159005349
3-(methylsulfonylmethyl)-6-(1-propan-2-yloxyethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 58532888
N-[6-(1-hydroxypropyl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-2-oxopentane-1-sulfonamide
CID 123487975
N-[6-(1-hydroxypentan-2-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
CID 67390050
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
6-butanoyl-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 58532926

Frequently Asked Questions

What is the IUPAC name of butyl N-[6-(1-methoxypropyl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate?
The IUPAC name of butyl N-[6-(1-methoxypropyl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate (CID 54756305) is butyl N-[6-(1-methoxypropyl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate.
What is the SMILES notation for butyl N-[6-(1-methoxypropyl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate?
The canonical SMILES for butyl N-[6-(1-methoxypropyl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate is CCCCOC(=O)N(n1c(=O)[nH]c2cc(C(F)(F)F)c(C(CC)OC)cc2c1=O)S(C)(=O)=O.
What is the InChIKey of butyl N-[6-(1-methoxypropyl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate?
The InChIKey is JVAKPFMENMZQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N3O7S/c1-5-7-8-32-18(28)25(33(4,29)30)24-16(26)12-9-11(15(6-2)31-3)13(19(20,21)22)10-14(12)23-17(24)27/h9-10,15H,5-8H2,1-4H3,(H,23,27).
What are the key properties of butyl N-[6-(1-methoxypropyl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate?
butyl N-[6-(1-methoxypropyl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate has a molecular weight of 495.48 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[6-(1-methoxypropyl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate is sourced from PubChem (CID 54756305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).