1-(3,4-dihydroxy-5-nitrophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

C17H19N5O5 — CID 10186263

IUPAC1-(3,4-dihydroxy-5-nitrophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESO=C(CCN1CCN(c2ncccn2)CC1)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19N5O5/c23-14(12-10-13(22(26)27)16(25)15(24)11-12)2-5-20-6-8-21(9-7-20)17-18-3-1-4-19-17/h1,3-4,10-11,24-25H,2,5-9H2
InChIKeyLXXKUSLMVFDCGM-UHFFFAOYSA-N
MW373.37 g/mol
LogP1.19
Rot. Bonds6

About 1-(3,4-dihydroxy-5-nitrophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

1-(3,4-dihydroxy-5-nitrophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 10186263) has the molecular formula C17H19N5O5 and a molecular weight of 373.37 g/mol. Its IUPAC name is 1-(3,4-dihydroxy-5-nitrophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydroxy-5-nitrophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
PubChem CID10186263
Molecular FormulaC17H19N5O5
Molecular Weight373.37 g/mol
Exact Mass373.14
IUPAC Name1-(3,4-dihydroxy-5-nitrophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESO=C(CCN1CCN(c2ncccn2)CC1)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19N5O5/c23-14(12-10-13(22(26)27)16(25)15(24)11-12)2-5-20-6-8-21(9-7-20)17-18-3-1-4-19-17/h1,3-4,10-11,24-25H,2,5-9H2
InChIKeyLXXKUSLMVFDCGM-UHFFFAOYSA-N
XLogP1.19
TPSA132.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-(3,4-dihydroxy-5-nitrophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 11750651
3-(4-benzoylpiperazin-1-yl)-1-(3,4-dihydroxy-5-nitrophenyl)propan-1-one;hydrochloride
CID 11419166
1-(3,4-dihydroxy-5-nitrophenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 11419230
1-(3,4-dihydroxy-5-nitrophenyl)-3-(4-methylpiperidin-1-yl)propan-1-one;1-(3,4-dihydroxy-5-nitrophenyl)-3-(1,3-thiazolidin-3-yl)propan-1-one;dihydrochloride
CID 173252703
1-(3,4-dihydroxy-5-nitrophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride
CID 11373271
3-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propanoic acid
CID 43522294
2-(2-nitrophenyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]acetamide
CID 60545132
2-[4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]pyrimidine
CID 30450105
5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid
CID 28972374
4-bromo-2-nitro-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]aniline
CID 55831081
1-(4-fluoro-3-nitrophenyl)-3-piperazin-1-ylpropan-1-one
CID 82136464
2-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline
CID 134003510

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxy-5-nitrophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 1-(3,4-dihydroxy-5-nitrophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (CID 10186263) is 1-(3,4-dihydroxy-5-nitrophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 1-(3,4-dihydroxy-5-nitrophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 1-(3,4-dihydroxy-5-nitrophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is O=C(CCN1CCN(c2ncccn2)CC1)c1cc(O)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(3,4-dihydroxy-5-nitrophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is LXXKUSLMVFDCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O5/c23-14(12-10-13(22(26)27)16(25)15(24)11-12)2-5-20-6-8-21(9-7-20)17-18-3-1-4-19-17/h1,3-4,10-11,24-25H,2,5-9H2.
What are the key properties of 1-(3,4-dihydroxy-5-nitrophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
1-(3,4-dihydroxy-5-nitrophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 373.37 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxy-5-nitrophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 10186263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).