2-[(1S)-1-aminoethyl]-5-chloro-3-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]quinazolin-4-one

C19H26ClN5O2Si — CID 154441350

IUPAC2-[(1S)-1-aminoethyl]-5-chloro-3-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]quinazolin-4-one
SMILESC[C@H](N)c1nc2cccc(Cl)c2c(=O)n1-c1cn(COCC[Si](C)(C)C)cn1
InChIInChI=1S/C19H26ClN5O2Si/c1-13(21)18-23-15-7-5-6-14(20)17(15)19(26)25(18)16-10-24(11-22-16)12-27-8-9-28(2,3)4/h5-7,10-11,13H,8-9,12,21H2,1-4H3/t13-/m0/s1
InChIKeyQNWUAPWOOATPEK-ZDUSSCGKSA-N
MW419.99 g/mol
LogP3.57
Rot. Bonds7

About 2-[(1S)-1-aminoethyl]-5-chloro-3-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]quinazolin-4-one

2-[(1S)-1-aminoethyl]-5-chloro-3-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]quinazolin-4-one (PubChem CID 154441350) has the molecular formula C19H26ClN5O2Si and a molecular weight of 419.99 g/mol. Its IUPAC name is 2-[(1S)-1-aminoethyl]-5-chloro-3-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-aminoethyl]-5-chloro-3-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]quinazolin-4-one
PubChem CID154441350
Molecular FormulaC19H26ClN5O2Si
Molecular Weight419.99 g/mol
Exact Mass419.15
IUPAC Name2-[(1S)-1-aminoethyl]-5-chloro-3-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]quinazolin-4-one
SMILESC[C@H](N)c1nc2cccc(Cl)c2c(=O)n1-c1cn(COCC[Si](C)(C)C)cn1
InChIInChI=1S/C19H26ClN5O2Si/c1-13(21)18-23-15-7-5-6-14(20)17(15)19(26)25(18)16-10-24(11-22-16)12-27-8-9-28(2,3)4/h5-7,10-11,13H,8-9,12,21H2,1-4H3/t13-/m0/s1
InChIKeyQNWUAPWOOATPEK-ZDUSSCGKSA-N
XLogP3.57
TPSA87.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.99
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminoethyl]-5-chloro-3-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-aminoethyl]-5-chloro-3-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]quinazolin-4-one (CID 154441350) is 2-[(1S)-1-aminoethyl]-5-chloro-3-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-aminoethyl]-5-chloro-3-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-aminoethyl]-5-chloro-3-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]quinazolin-4-one is C[C@H](N)c1nc2cccc(Cl)c2c(=O)n1-c1cn(COCC[Si](C)(C)C)cn1.
What is the InChIKey of 2-[(1S)-1-aminoethyl]-5-chloro-3-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]quinazolin-4-one?
The InChIKey is QNWUAPWOOATPEK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H26ClN5O2Si/c1-13(21)18-23-15-7-5-6-14(20)17(15)19(26)25(18)16-10-24(11-22-16)12-27-8-9-28(2,3)4/h5-7,10-11,13H,8-9,12,21H2,1-4H3/t13-/m0/s1.
What are the key properties of 2-[(1S)-1-aminoethyl]-5-chloro-3-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]quinazolin-4-one?
2-[(1S)-1-aminoethyl]-5-chloro-3-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]quinazolin-4-one has a molecular weight of 419.99 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminoethyl]-5-chloro-3-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]quinazolin-4-one is sourced from PubChem (CID 154441350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).