3-[2-(4-bromophenyl)sulfonylethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile

C16H14BrN3O4S — CID 38672862

IUPAC3-[2-(4-bromophenyl)sulfonylethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile
SMILESN#Cc1cn(C2CC2)c(=O)n(CCS(=O)(=O)c2ccc(Br)cc2)c1=O
InChIInChI=1S/C16H14BrN3O4S/c17-12-1-5-14(6-2-12)25(23,24)8-7-19-15(21)11(9-18)10-20(16(19)22)13-3-4-13/h1-2,5-6,10,13H,3-4,7-8H2
InChIKeySZZNVDGVWSSNSN-UHFFFAOYSA-N
MW424.28 g/mol
LogP1.45
Rot. Bonds5

About 3-[2-(4-bromophenyl)sulfonylethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile

3-[2-(4-bromophenyl)sulfonylethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 38672862) has the molecular formula C16H14BrN3O4S and a molecular weight of 424.28 g/mol. Its IUPAC name is 3-[2-(4-bromophenyl)sulfonylethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name3-[2-(4-bromophenyl)sulfonylethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID38672862
Molecular FormulaC16H14BrN3O4S
Molecular Weight424.28 g/mol
Exact Mass422.99
IUPAC Name3-[2-(4-bromophenyl)sulfonylethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile
SMILESN#Cc1cn(C2CC2)c(=O)n(CCS(=O)(=O)c2ccc(Br)cc2)c1=O
InChIInChI=1S/C16H14BrN3O4S/c17-12-1-5-14(6-2-12)25(23,24)8-7-19-15(21)11(9-18)10-20(16(19)22)13-3-4-13/h1-2,5-6,10,13H,3-4,7-8H2
InChIKeySZZNVDGVWSSNSN-UHFFFAOYSA-N
XLogP1.45
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.28
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[2-(4-bromophenyl)sulfonylethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile 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

1-cyclopropyl-3-[3-(4-fluorophenyl)sulfonylpropyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 47504693
8-[2-(4-bromophenyl)sulfonylethyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 63768885
1-cyclopropyl-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrimidine-5-carbonitrile
CID 38670791
3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile
CID 51077179
1-[2-(4-bromophenyl)sulfonylethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 24578003
2-(5-cyano-3-cyclopropyl-2,6-dioxopyrimidin-1-yl)-N-ethylacetamide
CID 36992089
2-(5-cyano-3-cyclopropyl-2,6-dioxopyrimidin-1-yl)-N-methyl-N-(4-methylcyclohexyl)acetamide
CID 38672078
1-cyclopropyl-3-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 30873352
N-(2-acetylphenyl)-4-(5-cyano-3-cyclopropyl-2,6-dioxopyrimidin-1-yl)butanamide
CID 55753590
1-cyclopropyl-3-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 38778726
1-cyclopropyl-3-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 38671582
3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile
CID 55753209

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenyl)sulfonylethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 3-[2-(4-bromophenyl)sulfonylethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile (CID 38672862) is 3-[2-(4-bromophenyl)sulfonylethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 3-[2-(4-bromophenyl)sulfonylethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 3-[2-(4-bromophenyl)sulfonylethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile is N#Cc1cn(C2CC2)c(=O)n(CCS(=O)(=O)c2ccc(Br)cc2)c1=O.
What is the InChIKey of 3-[2-(4-bromophenyl)sulfonylethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is SZZNVDGVWSSNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O4S/c17-12-1-5-14(6-2-12)25(23,24)8-7-19-15(21)11(9-18)10-20(16(19)22)13-3-4-13/h1-2,5-6,10,13H,3-4,7-8H2.
What are the key properties of 3-[2-(4-bromophenyl)sulfonylethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile?
3-[2-(4-bromophenyl)sulfonylethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 424.28 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenyl)sulfonylethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 38672862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).