[2-(4-methylanilino)-2-oxoethyl] 4-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]benzoate

C22H18N4O7 — CID 126339843

IUPAC[2-(4-methylanilino)-2-oxoethyl] 4-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]benzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(/C=C/c3nc(O)c([N+](=O)[O-])c(=O)[nH]3)cc2)cc1
InChIInChI=1S/C22H18N4O7/c1-13-2-9-16(10-3-13)23-18(27)12-33-22(30)15-7-4-14(5-8-15)6-11-17-24-20(28)19(26(31)32)21(29)25-17/h2-11H,12H2,1H3,(H,23,27)(H2,24,25,28,29)/b11-6+
InChIKeyVGBWFEWXDLXKGK-IZZDOVSWSA-N
MW450.41 g/mol
LogP2.66
Rot. Bonds7

About [2-(4-methylanilino)-2-oxoethyl] 4-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]benzoate

[2-(4-methylanilino)-2-oxoethyl] 4-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]benzoate (PubChem CID 126339843) has the molecular formula C22H18N4O7 and a molecular weight of 450.41 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] 4-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]benzoate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] 4-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]benzoate
PubChem CID126339843
Molecular FormulaC22H18N4O7
Molecular Weight450.41 g/mol
Exact Mass450.12
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] 4-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]benzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(/C=C/c3nc(O)c([N+](=O)[O-])c(=O)[nH]3)cc2)cc1
InChIInChI=1S/C22H18N4O7/c1-13-2-9-16(10-3-13)23-18(27)12-33-22(30)15-7-4-14(5-8-15)6-11-17-24-20(28)19(26(31)32)21(29)25-17/h2-11H,12H2,1H3,(H,23,27)(H2,24,25,28,29)/b11-6+
InChIKeyVGBWFEWXDLXKGK-IZZDOVSWSA-N
XLogP2.66
TPSA164.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.41
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

2-[4-[2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]-N-phenylacetamide
CID 4546388
ethyl 4-[5-[(Z)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]furan-2-yl]benzoate
CID 126333909
4-hydroxy-2-[(Z)-2-[4-[(3-methylphenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one
CID 126344733
2-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 22310288
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506662
[2-(4-methylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612202
[2-(3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506640
propan-2-yl 4-[[2-(4-nitrobenzoyl)oxyacetyl]amino]benzoate
CID 7859404
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7233814
[2-(4-methylanilino)-2-oxoethyl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate
CID 23744301
[2-(4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7373332
[2-(4-methylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2592589

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 4-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]benzoate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 4-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]benzoate (CID 126339843) is [2-(4-methylanilino)-2-oxoethyl] 4-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]benzoate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] 4-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]benzoate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] 4-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]benzoate is Cc1ccc(NC(=O)COC(=O)c2ccc(/C=C/c3nc(O)c([N+](=O)[O-])c(=O)[nH]3)cc2)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] 4-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]benzoate?
The InChIKey is VGBWFEWXDLXKGK-IZZDOVSWSA-N. The full InChI is InChI=1S/C22H18N4O7/c1-13-2-9-16(10-3-13)23-18(27)12-33-22(30)15-7-4-14(5-8-15)6-11-17-24-20(28)19(26(31)32)21(29)25-17/h2-11H,12H2,1H3,(H,23,27)(H2,24,25,28,29)/b11-6+.
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] 4-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]benzoate?
[2-(4-methylanilino)-2-oxoethyl] 4-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]benzoate has a molecular weight of 450.41 g/mol, XLogP of 2.66, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxoethyl] 4-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]benzoate is sourced from PubChem (CID 126339843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).