methyl 4-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxybenzoate

C22H20ClN5O5 — CID 23483279

IUPACmethyl 4-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2ncnc(N3CCN(c4cccc(Cl)c4)CC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C22H20ClN5O5/c1-32-22(29)15-5-7-18(8-6-15)33-21-19(28(30)31)20(24-14-25-21)27-11-9-26(10-12-27)17-4-2-3-16(23)13-17/h2-8,13-14H,9-12H2,1H3
InChIKeyNTNKEHKIYYLRJF-UHFFFAOYSA-N
MW469.89 g/mol
LogP3.94
Rot. Bonds6

About methyl 4-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxybenzoate

methyl 4-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxybenzoate (PubChem CID 23483279) has the molecular formula C22H20ClN5O5 and a molecular weight of 469.89 g/mol. Its IUPAC name is methyl 4-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxybenzoate
PubChem CID23483279
Molecular FormulaC22H20ClN5O5
Molecular Weight469.89 g/mol
Exact Mass469.12
IUPAC Namemethyl 4-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2ncnc(N3CCN(c4cccc(Cl)c4)CC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C22H20ClN5O5/c1-32-22(29)15-5-7-18(8-6-15)33-21-19(28(30)31)20(24-14-25-21)27-11-9-26(10-12-27)17-4-2-3-16(23)13-17/h2-8,13-14H,9-12H2,1H3
InChIKeyNTNKEHKIYYLRJF-UHFFFAOYSA-N
XLogP3.94
TPSA110.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.89
LogP ≤ 53.94
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-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483280
N'-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 23491084
8-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyquinoline
CID 23490992
ethyl 1-[6-(4-methoxycarbonylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23483297
5-bromo-8-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyquinoline
CID 23491101
methyl 4-[6-(4-methoxyphenoxy)-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483452
methyl 3-[6-[4-(furan-2-carbonyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxybenzoate
CID 3471860
4-(4-methoxyphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine
CID 23489310
N-(5-chloro-2-methoxyphenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23484587
methyl 4-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483451
methyl 4-(5-nitro-6-propan-2-yloxypyrimidin-4-yl)oxybenzoate
CID 23483400
methyl 4-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483374

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxybenzoate?
The IUPAC name of methyl 4-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxybenzoate (CID 23483279) is methyl 4-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxybenzoate.
What is the SMILES notation for methyl 4-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxybenzoate?
The canonical SMILES for methyl 4-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxybenzoate is COC(=O)c1ccc(Oc2ncnc(N3CCN(c4cccc(Cl)c4)CC3)c2[N+](=O)[O-])cc1.
What is the InChIKey of methyl 4-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxybenzoate?
The InChIKey is NTNKEHKIYYLRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O5/c1-32-22(29)15-5-7-18(8-6-15)33-21-19(28(30)31)20(24-14-25-21)27-11-9-26(10-12-27)17-4-2-3-16(23)13-17/h2-8,13-14H,9-12H2,1H3.
What are the key properties of methyl 4-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxybenzoate?
methyl 4-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxybenzoate has a molecular weight of 469.89 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxybenzoate is sourced from PubChem (CID 23483279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).