ethyl N-(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-N-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]carbamate

C21H31N5O5SSi — CID 123631307

IUPACethyl N-(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-N-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]carbamate
SMILESCCOC(=O)N(Cc1cccc(O[Si](C)(C)C(C)(C)C)c1)c1nc(SC)nc(N)c1[N+](=O)[O-]
InChIInChI=1S/C21H31N5O5SSi/c1-8-30-20(27)25(18-16(26(28)29)17(22)23-19(24-18)32-5)13-14-10-9-11-15(12-14)31-33(6,7)21(2,3)4/h9-12H,8,13H2,1-7H3,(H2,22,23,24)
InChIKeyQYPKEHYDKZLRIZ-UHFFFAOYSA-N
MW493.66 g/mol
LogP5.24
Rot. Bonds8

About ethyl N-(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-N-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]carbamate

ethyl N-(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-N-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]carbamate (PubChem CID 123631307) has the molecular formula C21H31N5O5SSi and a molecular weight of 493.66 g/mol. Its IUPAC name is ethyl N-(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-N-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]carbamate.

Molecular Properties

Compound Nameethyl N-(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-N-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]carbamate
PubChem CID123631307
Molecular FormulaC21H31N5O5SSi
Molecular Weight493.66 g/mol
Exact Mass493.18
IUPAC Nameethyl N-(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-N-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]carbamate
SMILESCCOC(=O)N(Cc1cccc(O[Si](C)(C)C(C)(C)C)c1)c1nc(SC)nc(N)c1[N+](=O)[O-]
InChIInChI=1S/C21H31N5O5SSi/c1-8-30-20(27)25(18-16(26(28)29)17(22)23-19(24-18)32-5)13-14-10-9-11-15(12-14)31-33(6,7)21(2,3)4/h9-12H,8,13H2,1-7H3,(H2,22,23,24)
InChIKeyQYPKEHYDKZLRIZ-UHFFFAOYSA-N
XLogP5.24
TPSA133.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.66
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-N-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]carbamate?
The IUPAC name of ethyl N-(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-N-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]carbamate (CID 123631307) is ethyl N-(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-N-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]carbamate.
What is the SMILES notation for ethyl N-(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-N-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]carbamate?
The canonical SMILES for ethyl N-(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-N-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]carbamate is CCOC(=O)N(Cc1cccc(O[Si](C)(C)C(C)(C)C)c1)c1nc(SC)nc(N)c1[N+](=O)[O-].
What is the InChIKey of ethyl N-(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-N-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]carbamate?
The InChIKey is QYPKEHYDKZLRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O5SSi/c1-8-30-20(27)25(18-16(26(28)29)17(22)23-19(24-18)32-5)13-14-10-9-11-15(12-14)31-33(6,7)21(2,3)4/h9-12H,8,13H2,1-7H3,(H2,22,23,24).
What are the key properties of ethyl N-(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-N-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]carbamate?
ethyl N-(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-N-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]carbamate has a molecular weight of 493.66 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-N-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]carbamate is sourced from PubChem (CID 123631307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).