1-[3-[[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone

C18H19N7O3 — CID 23486225

IUPAC1-[3-[[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2ncnc(NCCCn3ccnc3)c2[N+](=O)[O-])c1
InChIInChI=1S/C18H19N7O3/c1-13(26)14-4-2-5-15(10-14)23-18-16(25(27)28)17(21-11-22-18)20-6-3-8-24-9-7-19-12-24/h2,4-5,7,9-12H,3,6,8H2,1H3,(H2,20,21,22,23)
InChIKeyFRPUTFBDKQXLCI-UHFFFAOYSA-N
MW381.40 g/mol
LogP3.03
Rot. Bonds9

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

1-[3-[[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 23486225) has the molecular formula C18H19N7O3 and a molecular weight of 381.40 g/mol. Its IUPAC name is 1-[3-[[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID23486225
Molecular FormulaC18H19N7O3
Molecular Weight381.40 g/mol
Exact Mass381.15
IUPAC Name1-[3-[[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2ncnc(NCCCn3ccnc3)c2[N+](=O)[O-])c1
InChIInChI=1S/C18H19N7O3/c1-13(26)14-4-2-5-15(10-14)23-18-16(25(27)28)17(21-11-22-18)20-6-3-8-24-9-7-19-12-24/h2,4-5,7,9-12H,3,6,8H2,1H3,(H2,20,21,22,23)
InChIKeyFRPUTFBDKQXLCI-UHFFFAOYSA-N
XLogP3.03
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

ethyl 3-[[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22538227
1-[3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23486044
1-[3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23486043
4-bromo-N'-[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535496
4-N-(2,5-difluorophenyl)-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine
CID 22538644
6-chloro-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine
CID 23477420
4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine
CID 22533991
1-[3-[[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 23486041
4-N-butan-2-yl-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine
CID 22538928
1-[3-[[6-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23486224
6-N-(3-imidazol-1-ylpropyl)-4-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494729
1-[3-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]phenyl]ethanone
CID 23486184

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone (CID 23486225) is 1-[3-[[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone is CC(=O)c1cccc(Nc2ncnc(NCCCn3ccnc3)c2[N+](=O)[O-])c1.
What is the InChIKey of 1-[3-[[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is FRPUTFBDKQXLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O3/c1-13(26)14-4-2-5-15(10-14)23-18-16(25(27)28)17(21-11-22-18)20-6-3-8-24-9-7-19-12-24/h2,4-5,7,9-12H,3,6,8H2,1H3,(H2,20,21,22,23).
What are the key properties of 1-[3-[[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone?
1-[3-[[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 381.40 g/mol, XLogP of 3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 23486225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).