4-hydroxy-2-[(E)-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one

C19H14N4O6S — CID 126354425

IUPAC4-hydroxy-2-[(E)-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one
SMILESCc1ccc(Sc2ccc(/C=C/c3nc(O)c([N+](=O)[O-])c(=O)[nH]3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H14N4O6S/c1-11-2-6-13(7-3-11)30-15-8-4-12(10-14(15)22(26)27)5-9-16-20-18(24)17(23(28)29)19(25)21-16/h2-10H,1H3,(H2,20,21,24,25)/b9-5+
InChIKeyNPLXGJDIADRFFZ-WEVVVXLNSA-N
MW426.41 g/mol
LogP3.92
Rot. Bonds6

About 4-hydroxy-2-[(E)-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one

4-hydroxy-2-[(E)-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one (PubChem CID 126354425) has the molecular formula C19H14N4O6S and a molecular weight of 426.41 g/mol. Its IUPAC name is 4-hydroxy-2-[(E)-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-2-[(E)-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one
PubChem CID126354425
Molecular FormulaC19H14N4O6S
Molecular Weight426.41 g/mol
Exact Mass426.06
IUPAC Name4-hydroxy-2-[(E)-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one
SMILESCc1ccc(Sc2ccc(/C=C/c3nc(O)c([N+](=O)[O-])c(=O)[nH]3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H14N4O6S/c1-11-2-6-13(7-3-11)30-15-8-4-12(10-14(15)22(26)27)5-9-16-20-18(24)17(23(28)29)19(25)21-16/h2-10H,1H3,(H2,20,21,24,25)/b9-5+
InChIKeyNPLXGJDIADRFFZ-WEVVVXLNSA-N
XLogP3.92
TPSA152.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.41
LogP ≤ 53.92
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

4-hydroxy-5-nitro-2-[(Z)-2-(4-propan-2-ylphenyl)ethenyl]-1H-pyrimidin-6-one
CID 92929386
2-[(E)-2-(3-chloro-4-hydroxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 135581322
4-hydroxy-5-nitro-2-[(Z)-2-(3-nitrophenyl)ethenyl]-1H-pyrimidin-6-one
CID 126352446
1-(4-hydroxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
CID 3334638
2-[(E)-2-(3-ethoxy-4-hydroxy-5-nitrophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 135752069
4-hydroxy-2-[(Z)-2-[4-[(3-methylphenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one
CID 126344733
2-[(E)-2-[3-bromo-4-(diethylamino)phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 6087904
2-[(E)-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]ethenyl]quinoline-4-carboxylic acid
CID 6216959
2-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 22310288
5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4125290
4-hydroxy-2-[2-(3-methoxy-4-propoxyphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one
CID 3157765
2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]propanedinitrile
CID 3528254

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[(E)-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-2-[(E)-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one (CID 126354425) is 4-hydroxy-2-[(E)-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-2-[(E)-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-2-[(E)-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one is Cc1ccc(Sc2ccc(/C=C/c3nc(O)c([N+](=O)[O-])c(=O)[nH]3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-hydroxy-2-[(E)-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one?
The InChIKey is NPLXGJDIADRFFZ-WEVVVXLNSA-N. The full InChI is InChI=1S/C19H14N4O6S/c1-11-2-6-13(7-3-11)30-15-8-4-12(10-14(15)22(26)27)5-9-16-20-18(24)17(23(28)29)19(25)21-16/h2-10H,1H3,(H2,20,21,24,25)/b9-5+.
What are the key properties of 4-hydroxy-2-[(E)-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one?
4-hydroxy-2-[(E)-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one has a molecular weight of 426.41 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[(E)-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 126354425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).