2-[4-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide

C22H20N4O8 — CID 126354422

IUPAC2-[4-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)COc1ccc(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc1OC
InChIInChI=1S/C22H20N4O8/c1-32-15-6-4-3-5-14(15)23-19(27)12-34-16-9-7-13(11-17(16)33-2)8-10-18-24-21(28)20(26(30)31)22(29)25-18/h3-11H,12H2,1-2H3,(H,23,27)(H2,24,25,28,29)/b10-8+
InChIKeyPAVLKFAIPILCQJ-CSKARUKUSA-N
MW468.42 g/mol
LogP2.59
Rot. Bonds9

About 2-[4-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide

2-[4-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide (PubChem CID 126354422) has the molecular formula C22H20N4O8 and a molecular weight of 468.42 g/mol. Its IUPAC name is 2-[4-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide
PubChem CID126354422
Molecular FormulaC22H20N4O8
Molecular Weight468.42 g/mol
Exact Mass468.13
IUPAC Name2-[4-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)COc1ccc(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc1OC
InChIInChI=1S/C22H20N4O8/c1-32-15-6-4-3-5-14(15)23-19(27)12-34-16-9-7-13(11-17(16)33-2)8-10-18-24-21(28)20(26(30)31)22(29)25-18/h3-11H,12H2,1-2H3,(H,23,27)(H2,24,25,28,29)/b10-8+
InChIKeyPAVLKFAIPILCQJ-CSKARUKUSA-N
XLogP2.59
TPSA165.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.42
LogP ≤ 52.59
H-Bond Donors ≤ 53
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

2-[4-[2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]-N-phenylacetamide
CID 4546388
N-(4-bromo-2,3-dimethylphenyl)-2-[4-[(Z)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]acetamide
CID 126345108
4-hydroxy-2-[2-(3-methoxy-4-propoxyphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one
CID 3157765
2-[4-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126344795
2-[4-[2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]acetonitrile
CID 3961145
2-[2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 3157779
2-[2-methoxy-4-[(E)-3-(2-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 19562713
N-(4-bromo-2,3-dimethylphenyl)-2-[2-methoxy-4-[(Z)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenoxy]acetamide
CID 126312357
2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 66485416
2-[2-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 2959540
2-[4-[(E)-3-(3-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide
CID 19562908
[2-(4-methylanilino)-2-oxoethyl] 4-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]benzoate
CID 126339843

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[4-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide (CID 126354422) is 2-[4-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[4-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)COc1ccc(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc1OC.
What is the InChIKey of 2-[4-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide?
The InChIKey is PAVLKFAIPILCQJ-CSKARUKUSA-N. The full InChI is InChI=1S/C22H20N4O8/c1-32-15-6-4-3-5-14(15)23-19(27)12-34-16-9-7-13(11-17(16)33-2)8-10-18-24-21(28)20(26(30)31)22(29)25-18/h3-11H,12H2,1-2H3,(H,23,27)(H2,24,25,28,29)/b10-8+.
What are the key properties of 2-[4-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide?
2-[4-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide has a molecular weight of 468.42 g/mol, XLogP of 2.59, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 126354422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).