5-cyano-N-[4-[2-(cyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]-2-(cyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid

C33H39N11O4Si — CID 160599718

IUPAC5-cyano-N-[4-[2-(cyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]-2-(cyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid
SMILESC[Si](C)(C)CCOCn1cc(C#N)nc1C(=O)O.N#CNC1=NCC(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCC3)c2)CN1
InChIInChI=1S/C22H22N8O.C11H17N3O3Si/c23-9-17-12-25-20(29-17)21(31)30-19-7-6-15(8-18(19)14-4-2-1-3-5-14)16-10-26-22(27-11-16)28-13-24;1-18(2,3)5-4-17-8-14-7-9(6-12)13-10(14)11(15)16/h4,6-8,12,16H,1-3,5,10-11H2,(H,25,29)(H,30,31)(H2,26,27,28);7H,4-5,8H2,1-3H3,(H,15,16)
InChIKeyRECLSKKUVRKMSJ-UHFFFAOYSA-N
MW681.83 g/mol
LogP4.37
Rot. Bonds10

About 5-cyano-N-[4-[2-(cyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]-2-(cyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid

5-cyano-N-[4-[2-(cyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]-2-(cyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid (PubChem CID 160599718) has the molecular formula C33H39N11O4Si and a molecular weight of 681.83 g/mol. Its IUPAC name is 5-cyano-N-[4-[2-(cyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]-2-(cyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid.

Molecular Properties

Compound Name5-cyano-N-[4-[2-(cyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]-2-(cyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid
PubChem CID160599718
Molecular FormulaC33H39N11O4Si
Molecular Weight681.83 g/mol
Exact Mass681.30
IUPAC Name5-cyano-N-[4-[2-(cyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]-2-(cyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid
SMILESC[Si](C)(C)CCOCn1cc(C#N)nc1C(=O)O.N#CNC1=NCC(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCC3)c2)CN1
InChIInChI=1S/C22H22N8O.C11H17N3O3Si/c23-9-17-12-25-20(29-17)21(31)30-19-7-6-15(8-18(19)14-4-2-1-3-5-14)16-10-26-22(27-11-16)28-13-24;1-18(2,3)5-4-17-8-14-7-9(6-12)13-10(14)11(15)16/h4,6-8,12,16H,1-3,5,10-11H2,(H,25,29)(H,30,31)(H2,26,27,28);7H,4-5,8H2,1-3H3,(H,15,16)
InChIKeyRECLSKKUVRKMSJ-UHFFFAOYSA-N
XLogP4.37
TPSA229.92 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.83
LogP ≤ 54.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 5-cyano-N-[4-[2-(cyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]-2-(cyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid with MolForge

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Related Compounds

4-cyano-N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde
CID 158666624
tert-butyl 2-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(cyclohexen-1-yl)phenyl]piperidine-1-carboxylate
CID 162690456
2-[2-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile
CID 58386997
4-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]phenyl]-1-(2-methylsulfanylethoxymethyl)imidazole-2-carboxamide
CID 71199074
4-cyano-N-[2-(cyclohexen-1-yl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide
CID 58754861
5-cyano-N-[2-(cyclohexen-1-yl)-4-(1-methoxypiperidin-4-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 11634981
CID 143800967
CID 143800967
5-cyano-N-[2-(cyclohexen-1-yl)-4-(2,6-dioxopiperidin-4-yl)phenyl]-1H-imidazole-2-carboxamide
CID 24785380
5-cyano-N-[2-(cyclohexen-1-yl)-4-[2-(methanesulfonamido)-1,3-diazinan-5-yl]phenyl]-1H-imidazole-2-carboxamide
CID 140651560
5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(3-morpholin-4-ylpropanoyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide
CID 11692059
5-cyano-N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 160858228
5-cyano-N-[2-(cyclopenten-1-yl)-4-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide
CID 11705169

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[4-[2-(cyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]-2-(cyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid?
The IUPAC name of 5-cyano-N-[4-[2-(cyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]-2-(cyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid (CID 160599718) is 5-cyano-N-[4-[2-(cyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]-2-(cyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid.
What is the SMILES notation for 5-cyano-N-[4-[2-(cyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]-2-(cyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid?
The canonical SMILES for 5-cyano-N-[4-[2-(cyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]-2-(cyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid is C[Si](C)(C)CCOCn1cc(C#N)nc1C(=O)O.N#CNC1=NCC(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCC3)c2)CN1.
What is the InChIKey of 5-cyano-N-[4-[2-(cyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]-2-(cyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid?
The InChIKey is RECLSKKUVRKMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8O.C11H17N3O3Si/c23-9-17-12-25-20(29-17)21(31)30-19-7-6-15(8-18(19)14-4-2-1-3-5-14)16-10-26-22(27-11-16)28-13-24;1-18(2,3)5-4-17-8-14-7-9(6-12)13-10(14)11(15)16/h4,6-8,12,16H,1-3,5,10-11H2,(H,25,29)(H,30,31)(H2,26,27,28);7H,4-5,8H2,1-3H3,(H,15,16).
What are the key properties of 5-cyano-N-[4-[2-(cyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]-2-(cyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid?
5-cyano-N-[4-[2-(cyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]-2-(cyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid has a molecular weight of 681.83 g/mol, XLogP of 4.37, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[4-[2-(cyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]-2-(cyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid is sourced from PubChem (CID 160599718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).