N-[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-2-chloro-5-pyrimidin-2-ylpyrimidin-4-amine

C22H28ClN5OSi — CID 155649618

IUPACN-[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-2-chloro-5-pyrimidin-2-ylpyrimidin-4-amine
SMILESCC(C)(C)[Si](C)(C)OCC(Nc1nc(Cl)ncc1-c1ncccn1)c1ccccc1
InChIInChI=1S/C22H28ClN5OSi/c1-22(2,3)30(4,5)29-15-18(16-10-7-6-8-11-16)27-20-17(14-26-21(23)28-20)19-24-12-9-13-25-19/h6-14,18H,15H2,1-5H3,(H,26,27,28)
InChIKeyFGLJAYDPJJKJLL-UHFFFAOYSA-N
MW442.04 g/mol
LogP5.76
Rot. Bonds7

About N-[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-2-chloro-5-pyrimidin-2-ylpyrimidin-4-amine

N-[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-2-chloro-5-pyrimidin-2-ylpyrimidin-4-amine (PubChem CID 155649618) has the molecular formula C22H28ClN5OSi and a molecular weight of 442.04 g/mol. Its IUPAC name is N-[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-2-chloro-5-pyrimidin-2-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-2-chloro-5-pyrimidin-2-ylpyrimidin-4-amine
PubChem CID155649618
Molecular FormulaC22H28ClN5OSi
Molecular Weight442.04 g/mol
Exact Mass441.18
IUPAC NameN-[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-2-chloro-5-pyrimidin-2-ylpyrimidin-4-amine
SMILESCC(C)(C)[Si](C)(C)OCC(Nc1nc(Cl)ncc1-c1ncccn1)c1ccccc1
InChIInChI=1S/C22H28ClN5OSi/c1-22(2,3)30(4,5)29-15-18(16-10-7-6-8-11-16)27-20-17(14-26-21(23)28-20)19-24-12-9-13-25-19/h6-14,18H,15H2,1-5H3,(H,26,27,28)
InChIKeyFGLJAYDPJJKJLL-UHFFFAOYSA-N
XLogP5.76
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.04
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-(2-isothiocyanato-2-phenylethoxy)-dimethylsilane
CID 85240498
2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethanamine
CID 11459395
benzyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-chlorophenyl)ethyl]carbamate
CID 150347845
2,5-dichloro-N-(2-phenylpropyl)pyrimidin-4-amine
CID 104592094
(2S)-N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-1-phenyl-2-quinolin-2-ylpropan-2-amine
CID 10529299
N-benzhydryl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydrofuro[2,3-c]pyridin-7-amine
CID 171774386
5-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-pyrimidin-2-ylpyrimidin-2-yl]amino]-3H-2-benzofuran-1-one
CID 155387182
tert-butyl-dimethyl-[(2S)-2-methyl-3-phenoxypropoxy]silane
CID 141099859
[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl] benzoate
CID 100980037
N-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-chloro-5-[2-(2-nitro-3-pyridinyl)ethynyl]pyrimidin-4-amine
CID 177316186
2-[4-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-methylpyrimidin-5-yl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-chlorobenzonitrile
CID 69177698
tert-butyl-[(2R,3S)-3-deuterio-2-methyl-3-phenylpropoxy]-dimethylsilane
CID 177106743

Frequently Asked Questions

What is the IUPAC name of N-[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-2-chloro-5-pyrimidin-2-ylpyrimidin-4-amine?
The IUPAC name of N-[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-2-chloro-5-pyrimidin-2-ylpyrimidin-4-amine (CID 155649618) is N-[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-2-chloro-5-pyrimidin-2-ylpyrimidin-4-amine.
What is the SMILES notation for N-[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-2-chloro-5-pyrimidin-2-ylpyrimidin-4-amine?
The canonical SMILES for N-[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-2-chloro-5-pyrimidin-2-ylpyrimidin-4-amine is CC(C)(C)[Si](C)(C)OCC(Nc1nc(Cl)ncc1-c1ncccn1)c1ccccc1.
What is the InChIKey of N-[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-2-chloro-5-pyrimidin-2-ylpyrimidin-4-amine?
The InChIKey is FGLJAYDPJJKJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5OSi/c1-22(2,3)30(4,5)29-15-18(16-10-7-6-8-11-16)27-20-17(14-26-21(23)28-20)19-24-12-9-13-25-19/h6-14,18H,15H2,1-5H3,(H,26,27,28).
What are the key properties of N-[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-2-chloro-5-pyrimidin-2-ylpyrimidin-4-amine?
N-[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-2-chloro-5-pyrimidin-2-ylpyrimidin-4-amine has a molecular weight of 442.04 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-2-chloro-5-pyrimidin-2-ylpyrimidin-4-amine is sourced from PubChem (CID 155649618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).