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

C21H18N4O6 — CID 126344795

IUPAC2-[4-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]phenoxy]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)COc1ccc(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc1
InChIInChI=1S/C21H18N4O6/c1-13-4-2-3-5-16(13)22-18(26)12-31-15-9-6-14(7-10-15)8-11-17-23-20(27)19(25(29)30)21(28)24-17/h2-11H,12H2,1H3,(H,22,26)(H2,23,24,27,28)/b11-8+
InChIKeyNVZNKIHQHXCUMT-DHZHZOJOSA-N
MW422.40 g/mol
LogP2.88
Rot. Bonds7

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

2-[4-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]phenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 126344795) has the molecular formula C21H18N4O6 and a molecular weight of 422.40 g/mol. Its IUPAC name is 2-[4-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]phenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]phenoxy]-N-(2-methylphenyl)acetamide
PubChem CID126344795
Molecular FormulaC21H18N4O6
Molecular Weight422.40 g/mol
Exact Mass422.12
IUPAC Name2-[4-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]phenoxy]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)COc1ccc(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc1
InChIInChI=1S/C21H18N4O6/c1-13-4-2-3-5-16(13)22-18(26)12-31-15-9-6-14(7-10-15)8-11-17-23-20(27)19(25(29)30)21(28)24-17/h2-11H,12H2,1H3,(H,22,26)(H2,23,24,27,28)/b11-8+
InChIKeyNVZNKIHQHXCUMT-DHZHZOJOSA-N
XLogP2.88
TPSA147.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(2-methylphenyl)-2-[4-(2-nitroethenyl)phenoxy]acetamide
CID 171131661
2-[4-[2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]-N-phenylacetamide
CID 4546388
[2-(4-methylanilino)-2-oxoethyl] 4-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]benzoate
CID 126339843
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
N-(2-methylphenyl)-2-(4-nitrophenoxy)acetamide
CID 2787243
4-hydroxy-5-nitro-2-[(Z)-2-(4-propan-2-ylphenyl)ethenyl]-1H-pyrimidin-6-one
CID 92929386
2-(4-methylphenoxy)-N-(2-methylphenyl)acetamide
CID 836156
2-[(Z)-2-(3,5-diiodo-4-phenylmethoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 126356163
4-hydroxy-5-nitro-2-[(Z)-2-(1H-pyrrol-2-yl)ethenyl]-1H-pyrimidin-6-one
CID 126338706
4-hydroxy-5-nitro-2-[(Z)-2-[3-[(4-nitrophenyl)methoxy]phenyl]ethenyl]-1H-pyrimidin-6-one
CID 126358608
2-[2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 3157779

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]phenoxy]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[4-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]phenoxy]-N-(2-methylphenyl)acetamide (CID 126344795) is 2-[4-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]phenoxy]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]phenoxy]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]phenoxy]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)COc1ccc(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc1.
What is the InChIKey of 2-[4-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]phenoxy]-N-(2-methylphenyl)acetamide?
The InChIKey is NVZNKIHQHXCUMT-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H18N4O6/c1-13-4-2-3-5-16(13)22-18(26)12-31-15-9-6-14(7-10-15)8-11-17-23-20(27)19(25(29)30)21(28)24-17/h2-11H,12H2,1H3,(H,22,26)(H2,23,24,27,28)/b11-8+.
What are the key properties of 2-[4-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]phenoxy]-N-(2-methylphenyl)acetamide?
2-[4-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]phenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 422.40 g/mol, XLogP of 2.88, 7 rotatable bonds, 3 hydrogen bond donors, and 7 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]phenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126344795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).