ethyl 3-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-nitroquinolin-4-yl]amino]benzoate

C24H21N5O6 — CID 67517922

IUPACethyl 3-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-nitroquinolin-4-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2c([N+](=O)[O-])cnc3cc(-c4cnc(OC)nc4OC)ccc23)c1
InChIInChI=1S/C24H21N5O6/c1-4-35-23(30)15-6-5-7-16(10-15)27-21-17-9-8-14(11-19(17)25-13-20(21)29(31)32)18-12-26-24(34-3)28-22(18)33-2/h5-13H,4H2,1-3H3,(H,25,27)
InChIKeyJWUHSSPPSHWYAZ-UHFFFAOYSA-N
MW475.46 g/mol
LogP4.54
Rot. Bonds8

About ethyl 3-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-nitroquinolin-4-yl]amino]benzoate

ethyl 3-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-nitroquinolin-4-yl]amino]benzoate (PubChem CID 67517922) has the molecular formula C24H21N5O6 and a molecular weight of 475.46 g/mol. Its IUPAC name is ethyl 3-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-nitroquinolin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-nitroquinolin-4-yl]amino]benzoate
PubChem CID67517922
Molecular FormulaC24H21N5O6
Molecular Weight475.46 g/mol
Exact Mass475.15
IUPAC Nameethyl 3-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-nitroquinolin-4-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2c([N+](=O)[O-])cnc3cc(-c4cnc(OC)nc4OC)ccc23)c1
InChIInChI=1S/C24H21N5O6/c1-4-35-23(30)15-6-5-7-16(10-15)27-21-17-9-8-14(11-19(17)25-13-20(21)29(31)32)18-12-26-24(34-3)28-22(18)33-2/h5-13H,4H2,1-3H3,(H,25,27)
InChIKeyJWUHSSPPSHWYAZ-UHFFFAOYSA-N
XLogP4.54
TPSA138.60 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.46
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[(7-bromo-3-nitroquinolin-4-yl)amino]benzoate
CID 67513823
ethyl 3-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino]-5-(3-fluoroanilino)benzoate
CID 71612183
ethyl 3-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(3-fluoroanilino)benzoate
CID 71611252
7-(2,4-dimethoxypyrimidin-5-yl)-4-[3-(hydroxymethyl)anilino]quinoline-3-sulfonamide
CID 71611362
2-[3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]phenyl]-2,2-difluoroacetic acid
CID 71611641
ethyl 3-[[3-carbamoyl-7-(4-methyl-3-pyridinyl)quinolin-4-yl]amino]benzoate
CID 67514120
4-[3-(difluoromethoxy)anilino]-7-(2,4-dimethoxypyrimidin-5-yl)quinoline-3-sulfonamide
CID 123844133
3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(propylamino)benzoic acid
CID 71610563
ethyl 4-(3-ethoxycarbonylanilino)-6-methoxyquinoline-3-carboxylate
CID 23885216
6-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-3-ethylbenzimidazole-4-carboxylic acid
CID 71611364
ethyl 3-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533444
N-cyclopropyl-7-(2,4-dimethoxypyrimidin-5-yl)-4-[3-(propan-2-ylsulfamoyl)anilino]quinoline-3-sulfonamide
CID 71610736

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-nitroquinolin-4-yl]amino]benzoate?
The IUPAC name of ethyl 3-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-nitroquinolin-4-yl]amino]benzoate (CID 67517922) is ethyl 3-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-nitroquinolin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-nitroquinolin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 3-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-nitroquinolin-4-yl]amino]benzoate is CCOC(=O)c1cccc(Nc2c([N+](=O)[O-])cnc3cc(-c4cnc(OC)nc4OC)ccc23)c1.
What is the InChIKey of ethyl 3-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-nitroquinolin-4-yl]amino]benzoate?
The InChIKey is JWUHSSPPSHWYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O6/c1-4-35-23(30)15-6-5-7-16(10-15)27-21-17-9-8-14(11-19(17)25-13-20(21)29(31)32)18-12-26-24(34-3)28-22(18)33-2/h5-13H,4H2,1-3H3,(H,25,27).
What are the key properties of ethyl 3-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-nitroquinolin-4-yl]amino]benzoate?
ethyl 3-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-nitroquinolin-4-yl]amino]benzoate has a molecular weight of 475.46 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-nitroquinolin-4-yl]amino]benzoate is sourced from PubChem (CID 67517922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).