methyl 4-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]oxybenzoate

C19H14ClN5O6 — CID 23483374

IUPACmethyl 4-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2ncnc(NNC(=O)c3ccc(Cl)cc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H14ClN5O6/c1-30-19(27)12-4-8-14(9-5-12)31-18-15(25(28)29)16(21-10-22-18)23-24-17(26)11-2-6-13(20)7-3-11/h2-10H,1H3,(H,24,26)(H,21,22,23)
InChIKeyFPYGGXNICNIFSM-UHFFFAOYSA-N
MW443.80 g/mol
LogP3.37
Rot. Bonds7

About methyl 4-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]oxybenzoate

methyl 4-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]oxybenzoate (PubChem CID 23483374) has the molecular formula C19H14ClN5O6 and a molecular weight of 443.80 g/mol. Its IUPAC name is methyl 4-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]oxybenzoate
PubChem CID23483374
Molecular FormulaC19H14ClN5O6
Molecular Weight443.80 g/mol
Exact Mass443.06
IUPAC Namemethyl 4-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2ncnc(NNC(=O)c3ccc(Cl)cc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H14ClN5O6/c1-30-19(27)12-4-8-14(9-5-12)31-18-15(25(28)29)16(21-10-22-18)23-24-17(26)11-2-6-13(20)7-3-11/h2-10H,1H3,(H,24,26)(H,21,22,23)
InChIKeyFPYGGXNICNIFSM-UHFFFAOYSA-N
XLogP3.37
TPSA145.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.80
LogP ≤ 53.37
H-Bond Donors ≤ 52
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

N'-[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide
CID 22535422
N'-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22535357
N'-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22536525
N'-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22536493
methyl 4-[[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533746
methyl 4-[6-(4-methoxyphenoxy)-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483452
4-chloro-N'-[5-nitro-6-(4-phenoxyanilino)pyrimidin-4-yl]benzohydrazide
CID 22535410
methyl 4-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483341
N'-(5-nitro-6-phenoxypyrimidin-4-yl)pyridine-4-carbohydrazide
CID 22536554
3-chloro-N'-[6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22536228
6-(4-chlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 2822070
methyl 4-[6-(2,4-difluoroanilino)-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483429

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]oxybenzoate?
The IUPAC name of methyl 4-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]oxybenzoate (CID 23483374) is methyl 4-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]oxybenzoate.
What is the SMILES notation for methyl 4-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]oxybenzoate?
The canonical SMILES for methyl 4-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]oxybenzoate is COC(=O)c1ccc(Oc2ncnc(NNC(=O)c3ccc(Cl)cc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of methyl 4-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]oxybenzoate?
The InChIKey is FPYGGXNICNIFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5O6/c1-30-19(27)12-4-8-14(9-5-12)31-18-15(25(28)29)16(21-10-22-18)23-24-17(26)11-2-6-13(20)7-3-11/h2-10H,1H3,(H,24,26)(H,21,22,23).
What are the key properties of methyl 4-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]oxybenzoate?
methyl 4-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]oxybenzoate has a molecular weight of 443.80 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]oxybenzoate is sourced from PubChem (CID 23483374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).