[2-methoxy-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate

C20H17N5O6 — CID 136740574

IUPAC[2-methoxy-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
SMILESCOc1cc(/C=N/Nc2nc(C)cc(=O)[nH]2)ccc1OC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H17N5O6/c1-12-8-18(26)23-20(22-12)24-21-11-13-6-7-16(17(9-13)30-2)31-19(27)14-4-3-5-15(10-14)25(28)29/h3-11H,1-2H3,(H2,22,23,24,26)/b21-11+
InChIKeyTWGMGFDPVMTQTJ-SRZZPIQSSA-N
MW423.39 g/mol
LogP2.66
Rot. Bonds7

About [2-methoxy-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate

[2-methoxy-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate (PubChem CID 136740574) has the molecular formula C20H17N5O6 and a molecular weight of 423.39 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
PubChem CID136740574
Molecular FormulaC20H17N5O6
Molecular Weight423.39 g/mol
Exact Mass423.12
IUPAC Name[2-methoxy-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
SMILESCOc1cc(/C=N/Nc2nc(C)cc(=O)[nH]2)ccc1OC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H17N5O6/c1-12-8-18(26)23-20(22-12)24-21-11-13-6-7-16(17(9-13)30-2)31-19(27)14-4-3-5-15(10-14)25(28)29/h3-11H,1-2H3,(H2,22,23,24,26)/b21-11+
InChIKeyTWGMGFDPVMTQTJ-SRZZPIQSSA-N
XLogP2.66
TPSA148.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 135576667
4-methyl-2-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 86207768
2-[2-methoxy-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]-N-phenylacetamide
CID 136740591
[2,6-dimethoxy-4-[(Z)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] acetate
CID 135824275
2-[(2E)-2-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 136733241
2-[2-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135510184
4-methyl-2-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 135512705
[2-methoxy-4-[(Z)-[(3-nitrophenyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 6049347
2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135509497
[2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3-nitrobenzoate
CID 5350818
[2-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 3645507
[2-methoxy-4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 5146529

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate?
The IUPAC name of [2-methoxy-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate (CID 136740574) is [2-methoxy-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate.
What is the SMILES notation for [2-methoxy-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate?
The canonical SMILES for [2-methoxy-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate is COc1cc(/C=N/Nc2nc(C)cc(=O)[nH]2)ccc1OC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-methoxy-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate?
The InChIKey is TWGMGFDPVMTQTJ-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H17N5O6/c1-12-8-18(26)23-20(22-12)24-21-11-13-6-7-16(17(9-13)30-2)31-19(27)14-4-3-5-15(10-14)25(28)29/h3-11H,1-2H3,(H2,22,23,24,26)/b21-11+.
What are the key properties of [2-methoxy-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate?
[2-methoxy-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate has a molecular weight of 423.39 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate is sourced from PubChem (CID 136740574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).