5-bromo-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-ethylsulfanylpyrimidine-4-carboxamide

C20H24BrN3O3S2 — CID 43843027

IUPAC5-bromo-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-ethylsulfanylpyrimidine-4-carboxamide
SMILESCCSc1ncc(Br)c(C(=O)N(Cc2ccc(CC)cc2)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C20H24BrN3O3S2/c1-3-14-5-7-15(8-6-14)12-24(16-9-10-29(26,27)13-16)19(25)18-17(21)11-22-20(23-18)28-4-2/h5-8,11,16H,3-4,9-10,12-13H2,1-2H3
InChIKeyZZAAIEAURYMUMO-UHFFFAOYSA-N
MW498.47 g/mol
LogP3.74
Rot. Bonds7

About 5-bromo-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-ethylsulfanylpyrimidine-4-carboxamide

5-bromo-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-ethylsulfanylpyrimidine-4-carboxamide (PubChem CID 43843027) has the molecular formula C20H24BrN3O3S2 and a molecular weight of 498.47 g/mol. Its IUPAC name is 5-bromo-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-ethylsulfanylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-ethylsulfanylpyrimidine-4-carboxamide
PubChem CID43843027
Molecular FormulaC20H24BrN3O3S2
Molecular Weight498.47 g/mol
Exact Mass497.04
IUPAC Name5-bromo-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-ethylsulfanylpyrimidine-4-carboxamide
SMILESCCSc1ncc(Br)c(C(=O)N(Cc2ccc(CC)cc2)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C20H24BrN3O3S2/c1-3-14-5-7-15(8-6-14)12-24(16-9-10-29(26,27)13-16)19(25)18-17(21)11-22-20(23-18)28-4-2/h5-8,11,16H,3-4,9-10,12-13H2,1-2H3
InChIKeyZZAAIEAURYMUMO-UHFFFAOYSA-N
XLogP3.74
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.47
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-bromo-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-ethylsulfanylpyrimidine-4-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-2-ethylsulfanylpyrimidine-4-carboxamide
CID 40850653
5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-propylsulfanylpyrimidine-4-carboxamide
CID 40775882
N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-2-propylsulfanylpyrimidine-4-carboxamide
CID 40870863
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]benzamide
CID 9498511
5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-propoxyphenyl)methyl]-2-propylsulfanylpyrimidine-4-carboxamide
CID 40871721
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]thiophene-2-carboxamide
CID 3798907
5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 41057621
N-benzyl-5-chloro-N-(1,1-dioxothiolan-3-yl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 19119581
5-chloro-N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 19119450
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-4-methoxybenzamide
CID 7123320
5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-2-propan-2-ylsulfanylpyrimidine-4-carboxamide
CID 40871793
5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-propan-2-ylsulfanylpyrimidine-4-carboxamide
CID 40776182

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-ethylsulfanylpyrimidine-4-carboxamide?
The IUPAC name of 5-bromo-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-ethylsulfanylpyrimidine-4-carboxamide (CID 43843027) is 5-bromo-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-ethylsulfanylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-bromo-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-ethylsulfanylpyrimidine-4-carboxamide?
The canonical SMILES for 5-bromo-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-ethylsulfanylpyrimidine-4-carboxamide is CCSc1ncc(Br)c(C(=O)N(Cc2ccc(CC)cc2)C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 5-bromo-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-ethylsulfanylpyrimidine-4-carboxamide?
The InChIKey is ZZAAIEAURYMUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O3S2/c1-3-14-5-7-15(8-6-14)12-24(16-9-10-29(26,27)13-16)19(25)18-17(21)11-22-20(23-18)28-4-2/h5-8,11,16H,3-4,9-10,12-13H2,1-2H3.
What are the key properties of 5-bromo-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-ethylsulfanylpyrimidine-4-carboxamide?
5-bromo-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-ethylsulfanylpyrimidine-4-carboxamide has a molecular weight of 498.47 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-ethylsulfanylpyrimidine-4-carboxamide is sourced from PubChem (CID 43843027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).