methyl 4-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxybenzoate

C23H23N5O5 — CID 23483280

IUPACmethyl 4-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2ncnc(N3CCN(Cc4ccccc4)CC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C23H23N5O5/c1-32-23(29)18-7-9-19(10-8-18)33-22-20(28(30)31)21(24-16-25-22)27-13-11-26(12-14-27)15-17-5-3-2-4-6-17/h2-10,16H,11-15H2,1H3
InChIKeyFQLSYGFQUNCYDN-UHFFFAOYSA-N
MW449.47 g/mol
LogP3.29
Rot. Bonds7

About methyl 4-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxybenzoate

methyl 4-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxybenzoate (PubChem CID 23483280) has the molecular formula C23H23N5O5 and a molecular weight of 449.47 g/mol. Its IUPAC name is methyl 4-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxybenzoate
PubChem CID23483280
Molecular FormulaC23H23N5O5
Molecular Weight449.47 g/mol
Exact Mass449.17
IUPAC Namemethyl 4-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2ncnc(N3CCN(Cc4ccccc4)CC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C23H23N5O5/c1-32-23(29)18-7-9-19(10-8-18)33-22-20(28(30)31)21(24-16-25-22)27-13-11-26(12-14-27)15-17-5-3-2-4-6-17/h2-10,16H,11-15H2,1H3
InChIKeyFQLSYGFQUNCYDN-UHFFFAOYSA-N
XLogP3.29
TPSA110.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 53.29
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'}

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Related Compounds

methyl 4-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483279
4-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxybenzene-1,2-dicarbonitrile
CID 3806170
4-(4-benzylpiperazin-1-yl)-5-nitro-6-pyridin-3-yloxypyrimidine
CID 23491289
ethyl 1-[6-(4-methoxycarbonylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23483297
1-[5-nitro-6-(4-phenylmethoxyphenoxy)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 141107622
methyl 4-[6-(4-methoxyphenoxy)-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483452
methyl 4-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483451
methyl 3-[6-[4-(furan-2-carbonyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxybenzoate
CID 3471860
1-(5-nitro-6-phenoxypyrimidin-4-yl)piperidine-4-carboxylic acid
CID 22537397
4-(4-methoxyphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine
CID 23489310
N'-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 23491258
[1-[6-(4-benzoylphenoxy)-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate
CID 69377409

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxybenzoate?
The IUPAC name of methyl 4-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxybenzoate (CID 23483280) is methyl 4-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxybenzoate.
What is the SMILES notation for methyl 4-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxybenzoate?
The canonical SMILES for methyl 4-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxybenzoate is COC(=O)c1ccc(Oc2ncnc(N3CCN(Cc4ccccc4)CC3)c2[N+](=O)[O-])cc1.
What is the InChIKey of methyl 4-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxybenzoate?
The InChIKey is FQLSYGFQUNCYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O5/c1-32-23(29)18-7-9-19(10-8-18)33-22-20(28(30)31)21(24-16-25-22)27-13-11-26(12-14-27)15-17-5-3-2-4-6-17/h2-10,16H,11-15H2,1H3.
What are the key properties of methyl 4-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxybenzoate?
methyl 4-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxybenzoate has a molecular weight of 449.47 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxybenzoate is sourced from PubChem (CID 23483280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).