2-[2-(cyclohexen-1-yl)-4-[2-(isocyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-1-[4-isocyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethanone

C29H37N7O2Si — CID 58386938

IUPAC2-[2-(cyclohexen-1-yl)-4-[2-(isocyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-1-[4-isocyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethanone
SMILES[C-]#[N+]NC1=NCC(c2ccc(CC(=O)c3nc([N+]#[C-])cn3COCC[Si](C)(C)C)c(C3=CCCCC3)c2)CN1
InChIInChI=1S/C29H37N7O2Si/c1-30-27-19-36(20-38-13-14-39(3,4)5)28(34-27)26(37)16-23-12-11-22(15-25(23)21-9-7-6-8-10-21)24-17-32-29(33-18-24)35-31-2/h9,11-12,15,19,24H,6-8,10,13-14,16-18,20H2,3-5H3,(H2,32,33,35)
InChIKeyQOFIHBMWTCDFHM-UHFFFAOYSA-N
MW543.75 g/mol
LogP5.60
Rot. Bonds10

About 2-[2-(cyclohexen-1-yl)-4-[2-(isocyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-1-[4-isocyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethanone

2-[2-(cyclohexen-1-yl)-4-[2-(isocyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-1-[4-isocyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethanone (PubChem CID 58386938) has the molecular formula C29H37N7O2Si and a molecular weight of 543.75 g/mol. Its IUPAC name is 2-[2-(cyclohexen-1-yl)-4-[2-(isocyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-1-[4-isocyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethanone.

Molecular Properties

Compound Name2-[2-(cyclohexen-1-yl)-4-[2-(isocyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-1-[4-isocyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethanone
PubChem CID58386938
Molecular FormulaC29H37N7O2Si
Molecular Weight543.75 g/mol
Exact Mass543.28
IUPAC Name2-[2-(cyclohexen-1-yl)-4-[2-(isocyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-1-[4-isocyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethanone
SMILES[C-]#[N+]NC1=NCC(c2ccc(CC(=O)c3nc([N+]#[C-])cn3COCC[Si](C)(C)C)c(C3=CCCCC3)c2)CN1
InChIInChI=1S/C29H37N7O2Si/c1-30-27-19-36(20-38-13-14-39(3,4)5)28(34-27)26(37)16-23-12-11-22(15-25(23)21-9-7-6-8-10-21)24-17-32-29(33-18-24)35-31-2/h9,11-12,15,19,24H,6-8,10,13-14,16-18,20H2,3-5H3,(H2,32,33,35)
InChIKeyQOFIHBMWTCDFHM-UHFFFAOYSA-N
XLogP5.60
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.75
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-(cyclohexen-1-yl)-4-[2-(isocyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-1-[4-isocyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethanone 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 2-[2-(cyclohexen-1-yl)-4-[2-(isocyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-1-[4-isocyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethanone?
The IUPAC name of 2-[2-(cyclohexen-1-yl)-4-[2-(isocyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-1-[4-isocyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethanone (CID 58386938) is 2-[2-(cyclohexen-1-yl)-4-[2-(isocyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-1-[4-isocyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethanone.
What is the SMILES notation for 2-[2-(cyclohexen-1-yl)-4-[2-(isocyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-1-[4-isocyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethanone?
The canonical SMILES for 2-[2-(cyclohexen-1-yl)-4-[2-(isocyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-1-[4-isocyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethanone is [C-]#[N+]NC1=NCC(c2ccc(CC(=O)c3nc([N+]#[C-])cn3COCC[Si](C)(C)C)c(C3=CCCCC3)c2)CN1.
What is the InChIKey of 2-[2-(cyclohexen-1-yl)-4-[2-(isocyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-1-[4-isocyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethanone?
The InChIKey is QOFIHBMWTCDFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O2Si/c1-30-27-19-36(20-38-13-14-39(3,4)5)28(34-27)26(37)16-23-12-11-22(15-25(23)21-9-7-6-8-10-21)24-17-32-29(33-18-24)35-31-2/h9,11-12,15,19,24H,6-8,10,13-14,16-18,20H2,3-5H3,(H2,32,33,35).
What are the key properties of 2-[2-(cyclohexen-1-yl)-4-[2-(isocyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-1-[4-isocyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethanone?
2-[2-(cyclohexen-1-yl)-4-[2-(isocyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-1-[4-isocyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethanone has a molecular weight of 543.75 g/mol, XLogP of 5.60, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexen-1-yl)-4-[2-(isocyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-1-[4-isocyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethanone is sourced from PubChem (CID 58386938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).