1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-nitro-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one

C23H31N5O4Si — CID 159398488

IUPAC1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-nitro-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one
SMILESCC(Nc1cc(=O)n(CCO[Si](C)(C)C(C)(C)C)c2ccc([N+](=O)[O-])cc12)c1ncccn1
InChIInChI=1S/C23H31N5O4Si/c1-16(22-24-10-7-11-25-22)26-19-15-21(29)27(12-13-32-33(5,6)23(2,3)4)20-9-8-17(28(30)31)14-18(19)20/h7-11,14-16,26H,12-13H2,1-6H3
InChIKeyLNAOJSHXGMLBKO-UHFFFAOYSA-N
MW469.62 g/mol
LogP4.89
Rot. Bonds8

About 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-nitro-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one

1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-nitro-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one (PubChem CID 159398488) has the molecular formula C23H31N5O4Si and a molecular weight of 469.62 g/mol. Its IUPAC name is 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-nitro-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one.

Molecular Properties

Compound Name1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-nitro-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one
PubChem CID159398488
Molecular FormulaC23H31N5O4Si
Molecular Weight469.62 g/mol
Exact Mass469.21
IUPAC Name1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-nitro-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one
SMILESCC(Nc1cc(=O)n(CCO[Si](C)(C)C(C)(C)C)c2ccc([N+](=O)[O-])cc12)c1ncccn1
InChIInChI=1S/C23H31N5O4Si/c1-16(22-24-10-7-11-25-22)26-19-15-21(29)27(12-13-32-33(5,6)23(2,3)4)20-9-8-17(28(30)31)14-18(19)20/h7-11,14-16,26H,12-13H2,1-6H3
InChIKeyLNAOJSHXGMLBKO-UHFFFAOYSA-N
XLogP4.89
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.62
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

N-[(1R)-2,2-dimethyl-1-[3-nitro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide
CID 140765739
1-Methyl-6-nitro-4-[1-[5-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-2-yl]ethylamino]quinolin-2-one
CID 142478415
6-Amino-1-methyl-4-[1-[5-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-2-yl]ethylamino]quinolin-2-one
CID 142478417
N-ethyl-N-[3-[2-(4-nitroanilino)pyrimidin-4-yl]phenyl]acetamide
CID 11501718
(E)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3-(4-nitrophenyl)prop-2-enamide
CID 23027403
(E)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3-(3-nitrophenyl)prop-2-enamide
CID 23027745
N-[3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]-N-methylacetamide
CID 57885665
2-(3-nitrophenyl)-9-[2-(1-phenylethylamino)pyrimidin-4-yl]-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 69072072
2-(3-nitrophenyl)-9-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 69072073
(E)-N-[[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 69786995
N-[[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 69787006
(E)-N-[[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]methyl]-3-(3-nitrophenyl)prop-2-enamide
CID 69787876

Frequently Asked Questions

What is the IUPAC name of 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-nitro-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one?
The IUPAC name of 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-nitro-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one (CID 159398488) is 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-nitro-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one.
What is the SMILES notation for 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-nitro-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one?
The canonical SMILES for 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-nitro-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one is CC(Nc1cc(=O)n(CCO[Si](C)(C)C(C)(C)C)c2ccc([N+](=O)[O-])cc12)c1ncccn1.
What is the InChIKey of 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-nitro-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one?
The InChIKey is LNAOJSHXGMLBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O4Si/c1-16(22-24-10-7-11-25-22)26-19-15-21(29)27(12-13-32-33(5,6)23(2,3)4)20-9-8-17(28(30)31)14-18(19)20/h7-11,14-16,26H,12-13H2,1-6H3.
What are the key properties of 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-nitro-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one?
1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-nitro-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one has a molecular weight of 469.62 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-nitro-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one is sourced from PubChem (CID 159398488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).