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

C21H27N5O6S — CID 54755590

IUPACpentyl N-[7-ethyl-6-(2-methylpyrazol-3-yl)-2,4-dioxo-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate
SMILESCCCCCOC(=O)N(n1c(=O)[nH]c2cc(CC)c(-c3ccnn3C)cc2c1=O)S(C)(=O)=O
InChIInChI=1S/C21H27N5O6S/c1-5-7-8-11-32-21(29)26(33(4,30)31)25-19(27)16-13-15(18-9-10-22-24(18)3)14(6-2)12-17(16)23-20(25)28/h9-10,12-13H,5-8,11H2,1-4H3,(H,23,28)
InChIKeyRKGWTHAEKFGVQY-UHFFFAOYSA-N
MW477.54 g/mol
LogP1.88
Rot. Bonds8

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

pentyl N-[7-ethyl-6-(2-methylpyrazol-3-yl)-2,4-dioxo-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate (PubChem CID 54755590) has the molecular formula C21H27N5O6S and a molecular weight of 477.54 g/mol. Its IUPAC name is pentyl N-[7-ethyl-6-(2-methylpyrazol-3-yl)-2,4-dioxo-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate.

Molecular Properties

Compound Namepentyl N-[7-ethyl-6-(2-methylpyrazol-3-yl)-2,4-dioxo-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate
PubChem CID54755590
Molecular FormulaC21H27N5O6S
Molecular Weight477.54 g/mol
Exact Mass477.17
IUPAC Namepentyl N-[7-ethyl-6-(2-methylpyrazol-3-yl)-2,4-dioxo-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate
SMILESCCCCCOC(=O)N(n1c(=O)[nH]c2cc(CC)c(-c3ccnn3C)cc2c1=O)S(C)(=O)=O
InChIInChI=1S/C21H27N5O6S/c1-5-7-8-11-32-21(29)26(33(4,30)31)25-19(27)16-13-15(18-9-10-22-24(18)3)14(6-2)12-17(16)23-20(25)28/h9-10,12-13H,5-8,11H2,1-4H3,(H,23,28)
InChIKeyRKGWTHAEKFGVQY-UHFFFAOYSA-N
XLogP1.88
TPSA136.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

N-[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylhexanamide
CID 54754879
4-[3-[butoxycarbonyl(methylsulfonyl)amino]-6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-ylquinazolin-1-yl]butyl formate
CID 174681862
hexyl N-[7-ethyl-6-(2-methylpyrazol-3-yl)-1-methylsulfonyl-2,4-dioxoquinazolin-3-yl]carbamate
CID 67469857
butyl N-[6-(1-methoxypropyl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate
CID 54756305
7-(fluoromethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione
CID 58532911
N-[7-(difluoromethyl)-2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-1H-quinazolin-3-yl]-2-methyl-N-methylsulfonylpropanamide
CID 67469960
ethyl N-[2,4-dioxo-6-pyrrol-1-yl-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate
CID 54755222
N-[7-(fluoromethyl)-2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-1H-quinazolin-3-yl]methanesulfonamide
CID 45381814
N-[2,4-dioxo-6-[(2R)-oxolan-2-yl]-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylhexanamide
CID 67469912
butyl 2-methylpyrazole-3-carboxylate
CID 58764675
6-[2-(2-methoxyethyl)pyrazol-3-yl]-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 58532900
7-(difluoromethyl)-6-(2-ethylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione
CID 158413626

Frequently Asked Questions

What is the IUPAC name of pentyl N-[7-ethyl-6-(2-methylpyrazol-3-yl)-2,4-dioxo-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate?
The IUPAC name of pentyl N-[7-ethyl-6-(2-methylpyrazol-3-yl)-2,4-dioxo-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate (CID 54755590) is pentyl N-[7-ethyl-6-(2-methylpyrazol-3-yl)-2,4-dioxo-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate.
What is the SMILES notation for pentyl N-[7-ethyl-6-(2-methylpyrazol-3-yl)-2,4-dioxo-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate?
The canonical SMILES for pentyl N-[7-ethyl-6-(2-methylpyrazol-3-yl)-2,4-dioxo-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate is CCCCCOC(=O)N(n1c(=O)[nH]c2cc(CC)c(-c3ccnn3C)cc2c1=O)S(C)(=O)=O.
What is the InChIKey of pentyl N-[7-ethyl-6-(2-methylpyrazol-3-yl)-2,4-dioxo-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate?
The InChIKey is RKGWTHAEKFGVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O6S/c1-5-7-8-11-32-21(29)26(33(4,30)31)25-19(27)16-13-15(18-9-10-22-24(18)3)14(6-2)12-17(16)23-20(25)28/h9-10,12-13H,5-8,11H2,1-4H3,(H,23,28).
What are the key properties of pentyl N-[7-ethyl-6-(2-methylpyrazol-3-yl)-2,4-dioxo-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate?
pentyl N-[7-ethyl-6-(2-methylpyrazol-3-yl)-2,4-dioxo-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate has a molecular weight of 477.54 g/mol, XLogP of 1.88, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl N-[7-ethyl-6-(2-methylpyrazol-3-yl)-2,4-dioxo-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate is sourced from PubChem (CID 54755590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).