4-hydroxy-5-nitro-2-[(Z)-2-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1H-pyrimidin-6-one

C19H11F3N4O7 — CID 126346298

IUPAC4-hydroxy-5-nitro-2-[(Z)-2-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(/C=C\c2cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)nc(O)c1[N+](=O)[O-]
InChIInChI=1S/C19H11F3N4O7/c20-19(21,22)11-5-6-14(13(9-11)25(29)30)33-12-3-1-2-10(8-12)4-7-15-23-17(27)16(26(31)32)18(28)24-15/h1-9H,(H2,23,24,27,28)/b7-4-
InChIKeyRLOMSAMGUUUEKN-DAXSKMNVSA-N
MW464.31 g/mol
LogP4.27
Rot. Bonds6

About 4-hydroxy-5-nitro-2-[(Z)-2-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1H-pyrimidin-6-one

4-hydroxy-5-nitro-2-[(Z)-2-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1H-pyrimidin-6-one (PubChem CID 126346298) has the molecular formula C19H11F3N4O7 and a molecular weight of 464.31 g/mol. Its IUPAC name is 4-hydroxy-5-nitro-2-[(Z)-2-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-5-nitro-2-[(Z)-2-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1H-pyrimidin-6-one
PubChem CID126346298
Molecular FormulaC19H11F3N4O7
Molecular Weight464.31 g/mol
Exact Mass464.06
IUPAC Name4-hydroxy-5-nitro-2-[(Z)-2-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(/C=C\c2cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)nc(O)c1[N+](=O)[O-]
InChIInChI=1S/C19H11F3N4O7/c20-19(21,22)11-5-6-14(13(9-11)25(29)30)33-12-3-1-2-10(8-12)4-7-15-23-17(27)16(26(31)32)18(28)24-15/h1-9H,(H2,23,24,27,28)/b7-4-
InChIKeyRLOMSAMGUUUEKN-DAXSKMNVSA-N
XLogP4.27
TPSA161.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.31
LogP ≤ 54.27
H-Bond Donors ≤ 52
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-[(Z)-2-[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 126344651
4-hydroxy-5-nitro-2-[(Z)-2-(3-nitrophenyl)ethenyl]-1H-pyrimidin-6-one
CID 126352446
5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126082813
[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]urea
CID 56726663
1-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-phenoxyphenyl)methanimine
CID 126217266
1-(3-benzhydrylphenoxy)-2-nitro-4-(trifluoromethyl)benzene
CID 173321598
(5E)-3-methyl-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126347913
4-hydroxy-2-[2-(3-methoxy-4-propoxyphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one
CID 3157765
2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 66485416
2-[(Z)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 135643926
N-(3-chloro-4-methylphenyl)-1-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine
CID 126207679
4-hydroxy-2-[(Z)-2-[4-(naphthalen-1-ylmethoxy)phenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one
CID 126337834

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-nitro-2-[(Z)-2-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-5-nitro-2-[(Z)-2-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1H-pyrimidin-6-one (CID 126346298) is 4-hydroxy-5-nitro-2-[(Z)-2-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-5-nitro-2-[(Z)-2-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-5-nitro-2-[(Z)-2-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1H-pyrimidin-6-one is O=c1[nH]c(/C=C\c2cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)nc(O)c1[N+](=O)[O-].
What is the InChIKey of 4-hydroxy-5-nitro-2-[(Z)-2-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1H-pyrimidin-6-one?
The InChIKey is RLOMSAMGUUUEKN-DAXSKMNVSA-N. The full InChI is InChI=1S/C19H11F3N4O7/c20-19(21,22)11-5-6-14(13(9-11)25(29)30)33-12-3-1-2-10(8-12)4-7-15-23-17(27)16(26(31)32)18(28)24-15/h1-9H,(H2,23,24,27,28)/b7-4-.
What are the key properties of 4-hydroxy-5-nitro-2-[(Z)-2-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1H-pyrimidin-6-one?
4-hydroxy-5-nitro-2-[(Z)-2-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1H-pyrimidin-6-one has a molecular weight of 464.31 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-nitro-2-[(Z)-2-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 126346298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).