ethyl N-[2,4-dioxo-1-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]pyrimidine-5-carbonyl]carbamate

C20H17F3N4O5S — CID 2822020

IUPACethyl N-[2,4-dioxo-1-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]pyrimidine-5-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1cn(CCSc2cc(C(F)(F)F)nc3ccccc23)c(=O)[nH]c1=O
InChIInChI=1S/C20H17F3N4O5S/c1-2-32-19(31)26-17(29)12-10-27(18(30)25-16(12)28)7-8-33-14-9-15(20(21,22)23)24-13-6-4-3-5-11(13)14/h3-6,9-10H,2,7-8H2,1H3,(H,25,28,30)(H,26,29,31)
InChIKeyNDCNIYCEHLWAGS-UHFFFAOYSA-N
MW482.44 g/mol
LogP2.78
Rot. Bonds6

About ethyl N-[2,4-dioxo-1-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]pyrimidine-5-carbonyl]carbamate

ethyl N-[2,4-dioxo-1-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]pyrimidine-5-carbonyl]carbamate (PubChem CID 2822020) has the molecular formula C20H17F3N4O5S and a molecular weight of 482.44 g/mol. Its IUPAC name is ethyl N-[2,4-dioxo-1-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]pyrimidine-5-carbonyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2,4-dioxo-1-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]pyrimidine-5-carbonyl]carbamate
PubChem CID2822020
Molecular FormulaC20H17F3N4O5S
Molecular Weight482.44 g/mol
Exact Mass482.09
IUPAC Nameethyl N-[2,4-dioxo-1-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]pyrimidine-5-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1cn(CCSc2cc(C(F)(F)F)nc3ccccc23)c(=O)[nH]c1=O
InChIInChI=1S/C20H17F3N4O5S/c1-2-32-19(31)26-17(29)12-10-27(18(30)25-16(12)28)7-8-33-14-9-15(20(21,22)23)24-13-6-4-3-5-11(13)14/h3-6,9-10H,2,7-8H2,1H3,(H,25,28,30)(H,26,29,31)
InChIKeyNDCNIYCEHLWAGS-UHFFFAOYSA-N
XLogP2.78
TPSA123.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.44
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl N-[2,4-dioxo-1-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]pyrimidine-5-carbonyl]carbamate with MolForge

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Related Compounds

ethyl N-[2,4-dioxo-1-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyrimidine-5-carbonyl]carbamate
CID 2822551
ethyl N-[1-(cyanomethyl)-2,4-dioxopyrimidine-5-carbonyl]carbamate
CID 43841771
2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethylazanium
CID 7018932
ethyl N-[2,4-dioxo-1-(thiophen-2-ylmethyl)pyrimidine-5-carbonyl]carbamate
CID 2821936
2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]benzamide
CID 20635278
ethyl N-(1-cycloheptyl-2,4-dioxopyrimidine-5-carbonyl)carbamate
CID 171984285
5-(tert-butylsulfonylamino)-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]pentanamide
CID 20629241
1-(2-hydroxyethyl)-2,4-dioxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrimidine-5-carboxamide
CID 166220206
N-(2-chlorophenyl)-2-[[4-methyl-5-[[2-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2821971
2-methyl-N-[4-[[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethylamino]methyl]cyclohexyl]propane-2-sulfonamide
CID 70938729
1-(2-hydroxyethyl)-2,4-dioxo-N-[2-[4-(trifluoromethyl)phenyl]propyl]pyrimidine-5-carboxamide
CID 154864175
ethyl N-[2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate
CID 2635460

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2,4-dioxo-1-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]pyrimidine-5-carbonyl]carbamate?
The IUPAC name of ethyl N-[2,4-dioxo-1-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]pyrimidine-5-carbonyl]carbamate (CID 2822020) is ethyl N-[2,4-dioxo-1-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]pyrimidine-5-carbonyl]carbamate.
What is the SMILES notation for ethyl N-[2,4-dioxo-1-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]pyrimidine-5-carbonyl]carbamate?
The canonical SMILES for ethyl N-[2,4-dioxo-1-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]pyrimidine-5-carbonyl]carbamate is CCOC(=O)NC(=O)c1cn(CCSc2cc(C(F)(F)F)nc3ccccc23)c(=O)[nH]c1=O.
What is the InChIKey of ethyl N-[2,4-dioxo-1-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]pyrimidine-5-carbonyl]carbamate?
The InChIKey is NDCNIYCEHLWAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O5S/c1-2-32-19(31)26-17(29)12-10-27(18(30)25-16(12)28)7-8-33-14-9-15(20(21,22)23)24-13-6-4-3-5-11(13)14/h3-6,9-10H,2,7-8H2,1H3,(H,25,28,30)(H,26,29,31).
What are the key properties of ethyl N-[2,4-dioxo-1-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]pyrimidine-5-carbonyl]carbamate?
ethyl N-[2,4-dioxo-1-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]pyrimidine-5-carbonyl]carbamate has a molecular weight of 482.44 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2,4-dioxo-1-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]pyrimidine-5-carbonyl]carbamate is sourced from PubChem (CID 2822020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).