1-[7-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxy-1-benzofuran-2-yl]ethanone

C19H19N5O5 — CID 3340403

IUPAC1-[7-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxy-1-benzofuran-2-yl]ethanone
SMILESCC(=O)c1cc2cccc(Oc3ncnc(N4CCN(C)CC4)c3[N+](=O)[O-])c2o1
InChIInChI=1S/C19H19N5O5/c1-12(25)15-10-13-4-3-5-14(17(13)28-15)29-19-16(24(26)27)18(20-11-21-19)23-8-6-22(2)7-9-23/h3-5,10-11H,6-9H2,1-2H3
InChIKeyAJBLNSMTLIOSRO-UHFFFAOYSA-N
MW397.39 g/mol
LogP2.88
Rot. Bonds5

About 1-[7-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxy-1-benzofuran-2-yl]ethanone

1-[7-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxy-1-benzofuran-2-yl]ethanone (PubChem CID 3340403) has the molecular formula C19H19N5O5 and a molecular weight of 397.39 g/mol. Its IUPAC name is 1-[7-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxy-1-benzofuran-2-yl]ethanone.

Molecular Properties

Compound Name1-[7-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxy-1-benzofuran-2-yl]ethanone
PubChem CID3340403
Molecular FormulaC19H19N5O5
Molecular Weight397.39 g/mol
Exact Mass397.14
IUPAC Name1-[7-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxy-1-benzofuran-2-yl]ethanone
SMILESCC(=O)c1cc2cccc(Oc3ncnc(N4CCN(C)CC4)c3[N+](=O)[O-])c2o1
InChIInChI=1S/C19H19N5O5/c1-12(25)15-10-13-4-3-5-14(17(13)28-15)29-19-16(24(26)27)18(20-11-21-19)23-8-6-22(2)7-9-23/h3-5,10-11H,6-9H2,1-2H3
InChIKeyAJBLNSMTLIOSRO-UHFFFAOYSA-N
XLogP2.88
TPSA114.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[7-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxy-1-benzofuran-2-yl]ethanone with MolForge

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Related Compounds

1-[7-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)oxy-1-benzofuran-2-yl]ethanone
CID 3332008
4-(4-methylpiperazin-1-yl)-6-naphthalen-2-yloxy-5-nitropyrimidine
CID 23482158
1-(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)azepane
CID 23479857
4,6-bis(4-methylpiperazin-1-yl)-5-nitropyrimidine
CID 7584049
8-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyquinoline
CID 23490992
(7-methoxy-1-benzofuran-2-yl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122343430
[4-[6-(2,6-dimethoxyphenoxy)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 3829106
4-(methoxymethyl)-7-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxychromen-2-one
CID 23857461
[4-[6-(2-bromophenoxy)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 3801431
2-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 22531642
8-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxy-2-methylquinoline
CID 23494065
[4-[6-(2-fluoro-6-methoxyphenoxy)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 3768060

Frequently Asked Questions

What is the IUPAC name of 1-[7-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxy-1-benzofuran-2-yl]ethanone?
The IUPAC name of 1-[7-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxy-1-benzofuran-2-yl]ethanone (CID 3340403) is 1-[7-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxy-1-benzofuran-2-yl]ethanone.
What is the SMILES notation for 1-[7-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxy-1-benzofuran-2-yl]ethanone?
The canonical SMILES for 1-[7-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxy-1-benzofuran-2-yl]ethanone is CC(=O)c1cc2cccc(Oc3ncnc(N4CCN(C)CC4)c3[N+](=O)[O-])c2o1.
What is the InChIKey of 1-[7-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxy-1-benzofuran-2-yl]ethanone?
The InChIKey is AJBLNSMTLIOSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O5/c1-12(25)15-10-13-4-3-5-14(17(13)28-15)29-19-16(24(26)27)18(20-11-21-19)23-8-6-22(2)7-9-23/h3-5,10-11H,6-9H2,1-2H3.
What are the key properties of 1-[7-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxy-1-benzofuran-2-yl]ethanone?
1-[7-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxy-1-benzofuran-2-yl]ethanone has a molecular weight of 397.39 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxy-1-benzofuran-2-yl]ethanone is sourced from PubChem (CID 3340403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).