7-butyl-5-[4-[[5,5-dimethyl-2,4-dioxo-3-(2-trimethylsilylethoxymethyl)imidazolidin-1-yl]methyl]cyclohexyl]-4,6-dioxo-[1,2]thiazolo[3,4-d]pyrimidine-3-carbonitrile

C28H42N6O5SSi — CID 171536796

IUPAC7-butyl-5-[4-[[5,5-dimethyl-2,4-dioxo-3-(2-trimethylsilylethoxymethyl)imidazolidin-1-yl]methyl]cyclohexyl]-4,6-dioxo-[1,2]thiazolo[3,4-d]pyrimidine-3-carbonitrile
SMILESCCCCn1c(=O)n(C2CCC(CN3C(=O)N(COCC[Si](C)(C)C)C(=O)C3(C)C)CC2)c(=O)c2c(C#N)snc21
InChIInChI=1S/C28H42N6O5SSi/c1-7-8-13-31-23-22(21(16-29)40-30-23)24(35)34(27(31)38)20-11-9-19(10-12-20)17-33-26(37)32(25(36)28(33,2)3)18-39-14-15-41(4,5)6/h19-20H,7-15,17-18H2,1-6H3
InChIKeyCNIOQXCBHNJZCS-UHFFFAOYSA-N
MW602.83 g/mol
LogP4.38
Rot. Bonds11

About 7-butyl-5-[4-[[5,5-dimethyl-2,4-dioxo-3-(2-trimethylsilylethoxymethyl)imidazolidin-1-yl]methyl]cyclohexyl]-4,6-dioxo-[1,2]thiazolo[3,4-d]pyrimidine-3-carbonitrile

7-butyl-5-[4-[[5,5-dimethyl-2,4-dioxo-3-(2-trimethylsilylethoxymethyl)imidazolidin-1-yl]methyl]cyclohexyl]-4,6-dioxo-[1,2]thiazolo[3,4-d]pyrimidine-3-carbonitrile (PubChem CID 171536796) has the molecular formula C28H42N6O5SSi and a molecular weight of 602.83 g/mol. Its IUPAC name is 7-butyl-5-[4-[[5,5-dimethyl-2,4-dioxo-3-(2-trimethylsilylethoxymethyl)imidazolidin-1-yl]methyl]cyclohexyl]-4,6-dioxo-[1,2]thiazolo[3,4-d]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name7-butyl-5-[4-[[5,5-dimethyl-2,4-dioxo-3-(2-trimethylsilylethoxymethyl)imidazolidin-1-yl]methyl]cyclohexyl]-4,6-dioxo-[1,2]thiazolo[3,4-d]pyrimidine-3-carbonitrile
PubChem CID171536796
Molecular FormulaC28H42N6O5SSi
Molecular Weight602.83 g/mol
Exact Mass602.27
IUPAC Name7-butyl-5-[4-[[5,5-dimethyl-2,4-dioxo-3-(2-trimethylsilylethoxymethyl)imidazolidin-1-yl]methyl]cyclohexyl]-4,6-dioxo-[1,2]thiazolo[3,4-d]pyrimidine-3-carbonitrile
SMILESCCCCn1c(=O)n(C2CCC(CN3C(=O)N(COCC[Si](C)(C)C)C(=O)C3(C)C)CC2)c(=O)c2c(C#N)snc21
InChIInChI=1S/C28H42N6O5SSi/c1-7-8-13-31-23-22(21(16-29)40-30-23)24(35)34(27(31)38)20-11-9-19(10-12-20)17-33-26(37)32(25(36)28(33,2)3)18-39-14-15-41(4,5)6/h19-20H,7-15,17-18H2,1-6H3
InChIKeyCNIOQXCBHNJZCS-UHFFFAOYSA-N
XLogP4.38
TPSA130.53 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.83
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 7-butyl-5-[4-[[5,5-dimethyl-2,4-dioxo-3-(2-trimethylsilylethoxymethyl)imidazolidin-1-yl]methyl]cyclohexyl]-4,6-dioxo-[1,2]thiazolo[3,4-d]pyrimidine-3-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-butyl-5-[4-[[5,5-dimethyl-2,4-dioxo-3-(2-trimethylsilylethoxymethyl)imidazolidin-1-yl]methyl]cyclohexyl]-4,6-dioxo-[1,2]thiazolo[3,4-d]pyrimidine-3-carbonitrile?
The IUPAC name of 7-butyl-5-[4-[[5,5-dimethyl-2,4-dioxo-3-(2-trimethylsilylethoxymethyl)imidazolidin-1-yl]methyl]cyclohexyl]-4,6-dioxo-[1,2]thiazolo[3,4-d]pyrimidine-3-carbonitrile (CID 171536796) is 7-butyl-5-[4-[[5,5-dimethyl-2,4-dioxo-3-(2-trimethylsilylethoxymethyl)imidazolidin-1-yl]methyl]cyclohexyl]-4,6-dioxo-[1,2]thiazolo[3,4-d]pyrimidine-3-carbonitrile.
What is the SMILES notation for 7-butyl-5-[4-[[5,5-dimethyl-2,4-dioxo-3-(2-trimethylsilylethoxymethyl)imidazolidin-1-yl]methyl]cyclohexyl]-4,6-dioxo-[1,2]thiazolo[3,4-d]pyrimidine-3-carbonitrile?
The canonical SMILES for 7-butyl-5-[4-[[5,5-dimethyl-2,4-dioxo-3-(2-trimethylsilylethoxymethyl)imidazolidin-1-yl]methyl]cyclohexyl]-4,6-dioxo-[1,2]thiazolo[3,4-d]pyrimidine-3-carbonitrile is CCCCn1c(=O)n(C2CCC(CN3C(=O)N(COCC[Si](C)(C)C)C(=O)C3(C)C)CC2)c(=O)c2c(C#N)snc21.
What is the InChIKey of 7-butyl-5-[4-[[5,5-dimethyl-2,4-dioxo-3-(2-trimethylsilylethoxymethyl)imidazolidin-1-yl]methyl]cyclohexyl]-4,6-dioxo-[1,2]thiazolo[3,4-d]pyrimidine-3-carbonitrile?
The InChIKey is CNIOQXCBHNJZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N6O5SSi/c1-7-8-13-31-23-22(21(16-29)40-30-23)24(35)34(27(31)38)20-11-9-19(10-12-20)17-33-26(37)32(25(36)28(33,2)3)18-39-14-15-41(4,5)6/h19-20H,7-15,17-18H2,1-6H3.
What are the key properties of 7-butyl-5-[4-[[5,5-dimethyl-2,4-dioxo-3-(2-trimethylsilylethoxymethyl)imidazolidin-1-yl]methyl]cyclohexyl]-4,6-dioxo-[1,2]thiazolo[3,4-d]pyrimidine-3-carbonitrile?
7-butyl-5-[4-[[5,5-dimethyl-2,4-dioxo-3-(2-trimethylsilylethoxymethyl)imidazolidin-1-yl]methyl]cyclohexyl]-4,6-dioxo-[1,2]thiazolo[3,4-d]pyrimidine-3-carbonitrile has a molecular weight of 602.83 g/mol, XLogP of 4.38, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-5-[4-[[5,5-dimethyl-2,4-dioxo-3-(2-trimethylsilylethoxymethyl)imidazolidin-1-yl]methyl]cyclohexyl]-4,6-dioxo-[1,2]thiazolo[3,4-d]pyrimidine-3-carbonitrile is sourced from PubChem (CID 171536796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).