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

C19H14N4O7 — CID 126358608

IUPAC4-hydroxy-5-nitro-2-[(Z)-2-[3-[(4-nitrophenyl)methoxy]phenyl]ethenyl]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(/C=C\c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)nc(O)c1[N+](=O)[O-]
InChIInChI=1S/C19H14N4O7/c24-18-17(23(28)29)19(25)21-16(20-18)9-6-12-2-1-3-15(10-12)30-11-13-4-7-14(8-5-13)22(26)27/h1-10H,11H2,(H2,20,21,24,25)/b9-6-
InChIKeyZVKIUSOBSCIELC-TWGQIWQCSA-N
MW410.34 g/mol
LogP3.04
Rot. Bonds7

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

4-hydroxy-5-nitro-2-[(Z)-2-[3-[(4-nitrophenyl)methoxy]phenyl]ethenyl]-1H-pyrimidin-6-one (PubChem CID 126358608) has the molecular formula C19H14N4O7 and a molecular weight of 410.34 g/mol. Its IUPAC name is 4-hydroxy-5-nitro-2-[(Z)-2-[3-[(4-nitrophenyl)methoxy]phenyl]ethenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-5-nitro-2-[(Z)-2-[3-[(4-nitrophenyl)methoxy]phenyl]ethenyl]-1H-pyrimidin-6-one
PubChem CID126358608
Molecular FormulaC19H14N4O7
Molecular Weight410.34 g/mol
Exact Mass410.09
IUPAC Name4-hydroxy-5-nitro-2-[(Z)-2-[3-[(4-nitrophenyl)methoxy]phenyl]ethenyl]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(/C=C\c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)nc(O)c1[N+](=O)[O-]
InChIInChI=1S/C19H14N4O7/c24-18-17(23(28)29)19(25)21-16(20-18)9-6-12-2-1-3-15(10-12)30-11-13-4-7-14(8-5-13)22(26)27/h1-10H,11H2,(H2,20,21,24,25)/b9-6-
InChIKeyZVKIUSOBSCIELC-TWGQIWQCSA-N
XLogP3.04
TPSA161.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.34
LogP ≤ 53.04
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-[3-(2-phenoxyethoxy)phenyl]ethenyl]-1H-pyrimidin-6-one
CID 71710722
4-hydroxy-5-nitro-2-[(Z)-2-(3-nitrophenyl)ethenyl]-1H-pyrimidin-6-one
CID 126352446
4-hydroxy-2-[(Z)-2-[4-[(3-methylphenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one
CID 126344733
2-[(Z)-2-(3,5-diiodo-4-phenylmethoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 126356163
4-hydroxy-2-[(Z)-2-[4-(naphthalen-1-ylmethoxy)phenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one
CID 126337834
6-[(Z)-2-[3-[(4-chlorophenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 126322211
4-hydroxy-5-nitro-2-[(Z)-2-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1H-pyrimidin-6-one
CID 126346298
2-[(E)-2-(3-chloro-4-hydroxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 135581322
2-[(Z)-2-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 126336235
2-[(Z)-2-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 126347303
2-[4-[2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]acetonitrile
CID 3961145
2-[2-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 2959540

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-nitro-2-[(Z)-2-[3-[(4-nitrophenyl)methoxy]phenyl]ethenyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-5-nitro-2-[(Z)-2-[3-[(4-nitrophenyl)methoxy]phenyl]ethenyl]-1H-pyrimidin-6-one (CID 126358608) is 4-hydroxy-5-nitro-2-[(Z)-2-[3-[(4-nitrophenyl)methoxy]phenyl]ethenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-5-nitro-2-[(Z)-2-[3-[(4-nitrophenyl)methoxy]phenyl]ethenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-5-nitro-2-[(Z)-2-[3-[(4-nitrophenyl)methoxy]phenyl]ethenyl]-1H-pyrimidin-6-one is O=c1[nH]c(/C=C\c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)nc(O)c1[N+](=O)[O-].
What is the InChIKey of 4-hydroxy-5-nitro-2-[(Z)-2-[3-[(4-nitrophenyl)methoxy]phenyl]ethenyl]-1H-pyrimidin-6-one?
The InChIKey is ZVKIUSOBSCIELC-TWGQIWQCSA-N. The full InChI is InChI=1S/C19H14N4O7/c24-18-17(23(28)29)19(25)21-16(20-18)9-6-12-2-1-3-15(10-12)30-11-13-4-7-14(8-5-13)22(26)27/h1-10H,11H2,(H2,20,21,24,25)/b9-6-.
What are the key properties of 4-hydroxy-5-nitro-2-[(Z)-2-[3-[(4-nitrophenyl)methoxy]phenyl]ethenyl]-1H-pyrimidin-6-one?
4-hydroxy-5-nitro-2-[(Z)-2-[3-[(4-nitrophenyl)methoxy]phenyl]ethenyl]-1H-pyrimidin-6-one has a molecular weight of 410.34 g/mol, XLogP of 3.04, 7 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-[(4-nitrophenyl)methoxy]phenyl]ethenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 126358608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).