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

C21H18N4O7 — CID 4546388

IUPAC2-[4-[2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]-N-phenylacetamide
SMILESCOc1cc(C=Cc2nc(O)c([N+](=O)[O-])c(=O)[nH]2)ccc1OCC(=O)Nc1ccccc1
InChIInChI=1S/C21H18N4O7/c1-31-16-11-13(8-10-17-23-20(27)19(25(29)30)21(28)24-17)7-9-15(16)32-12-18(26)22-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,22,26)(H2,23,24,27,28)
InChIKeyLXRICICQXAMCST-UHFFFAOYSA-N
MW438.40 g/mol
LogP2.58
Rot. Bonds8

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

2-[4-[2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]-N-phenylacetamide (PubChem CID 4546388) has the molecular formula C21H18N4O7 and a molecular weight of 438.40 g/mol. Its IUPAC name is 2-[4-[2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-[2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]-N-phenylacetamide
PubChem CID4546388
Molecular FormulaC21H18N4O7
Molecular Weight438.40 g/mol
Exact Mass438.12
IUPAC Name2-[4-[2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]-N-phenylacetamide
SMILESCOc1cc(C=Cc2nc(O)c([N+](=O)[O-])c(=O)[nH]2)ccc1OCC(=O)Nc1ccccc1
InChIInChI=1S/C21H18N4O7/c1-31-16-11-13(8-10-17-23-20(27)19(25(29)30)21(28)24-17)7-9-15(16)32-12-18(26)22-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,22,26)(H2,23,24,27,28)
InChIKeyLXRICICQXAMCST-UHFFFAOYSA-N
XLogP2.58
TPSA156.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.40
LogP ≤ 52.58
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-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide
CID 126354422
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-[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
4-hydroxy-2-[(Z)-2-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one
CID 126348652
[2-(4-methylanilino)-2-oxoethyl] 4-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]benzoate
CID 126339843
2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-[4-(phenylcarbamoylamino)phenyl]acetamide
CID 18279710
2-[2-methoxy-4-[[(4-nitrophenyl)hydrazinylidene]methyl]phenoxy]-N-phenylacetamide
CID 110842113
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-[(E)-2-(3-ethoxy-4-hydroxy-5-nitrophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 135752069

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]-N-phenylacetamide?
The IUPAC name of 2-[4-[2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]-N-phenylacetamide (CID 4546388) is 2-[4-[2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]-N-phenylacetamide.
What is the SMILES notation for 2-[4-[2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]-N-phenylacetamide?
The canonical SMILES for 2-[4-[2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]-N-phenylacetamide is COc1cc(C=Cc2nc(O)c([N+](=O)[O-])c(=O)[nH]2)ccc1OCC(=O)Nc1ccccc1.
What is the InChIKey of 2-[4-[2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]-N-phenylacetamide?
The InChIKey is LXRICICQXAMCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O7/c1-31-16-11-13(8-10-17-23-20(27)19(25(29)30)21(28)24-17)7-9-15(16)32-12-18(26)22-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,22,26)(H2,23,24,27,28).
What are the key properties of 2-[4-[2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]-N-phenylacetamide?
2-[4-[2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]-N-phenylacetamide has a molecular weight of 438.40 g/mol, XLogP of 2.58, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]-N-phenylacetamide is sourced from PubChem (CID 4546388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).