ethyl 3-[[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]amino]benzoate

C19H21N7O4 — CID 22538227

IUPACethyl 3-[[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2ncnc(NCCCn3ccnc3)c2[N+](=O)[O-])c1
InChIInChI=1S/C19H21N7O4/c1-2-30-19(27)14-5-3-6-15(11-14)24-18-16(26(28)29)17(22-12-23-18)21-7-4-9-25-10-8-20-13-25/h3,5-6,8,10-13H,2,4,7,9H2,1H3,(H2,21,22,23,24)
InChIKeyGSVFNLZYFMOEET-UHFFFAOYSA-N
MW411.42 g/mol
LogP3.00
Rot. Bonds10

About ethyl 3-[[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]amino]benzoate

ethyl 3-[[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]amino]benzoate (PubChem CID 22538227) has the molecular formula C19H21N7O4 and a molecular weight of 411.42 g/mol. Its IUPAC name is ethyl 3-[[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]amino]benzoate
PubChem CID22538227
Molecular FormulaC19H21N7O4
Molecular Weight411.42 g/mol
Exact Mass411.17
IUPAC Nameethyl 3-[[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2ncnc(NCCCn3ccnc3)c2[N+](=O)[O-])c1
InChIInChI=1S/C19H21N7O4/c1-2-30-19(27)14-5-3-6-15(11-14)24-18-16(26(28)29)17(22-12-23-18)21-7-4-9-25-10-8-20-13-25/h3,5-6,8,10-13H,2,4,7,9H2,1H3,(H2,21,22,23,24)
InChIKeyGSVFNLZYFMOEET-UHFFFAOYSA-N
XLogP3.00
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-[3-[[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23486225
ethyl 3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]benzoate
CID 23487418
ethyl 3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23487216
ethyl 3-[[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22534844
ethyl 3-[(6-anilino-5-nitropyrimidin-4-yl)amino]benzoate
CID 22531852
ethyl 3-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533444
ethyl 3-[[5-nitro-6-(2-phenylhydrazinyl)pyrimidin-4-yl]amino]benzoate
CID 22526727
ethyl 4-[[6-(3-bromoanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528970
ethyl 3-[[6-(cycloheptylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22538223
ethyl 3-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate
CID 100665007
4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine
CID 22533991
4-bromo-N'-[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535496

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 3-[[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]amino]benzoate (CID 22538227) is ethyl 3-[[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 3-[[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]amino]benzoate is CCOC(=O)c1cccc(Nc2ncnc(NCCCn3ccnc3)c2[N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]amino]benzoate?
The InChIKey is GSVFNLZYFMOEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O4/c1-2-30-19(27)14-5-3-6-15(11-14)24-18-16(26(28)29)17(22-12-23-18)21-7-4-9-25-10-8-20-13-25/h3,5-6,8,10-13H,2,4,7,9H2,1H3,(H2,21,22,23,24).
What are the key properties of ethyl 3-[[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]amino]benzoate?
ethyl 3-[[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]amino]benzoate has a molecular weight of 411.42 g/mol, XLogP of 3.00, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 22538227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).