6-[2-[4-(naphthalen-1-yliminomethyl)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione

C23H16N4O4 — CID 5091211

IUPAC6-[2-[4-(naphthalen-1-yliminomethyl)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(C=Cc2ccc(/C=N/c3cccc4ccccc34)cc2)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C23H16N4O4/c28-22-21(27(30)31)20(25-23(29)26-22)13-12-15-8-10-16(11-9-15)14-24-19-7-3-5-17-4-1-2-6-18(17)19/h1-14H,(H2,25,26,28,29)/b13-12?,24-14+
InChIKeyLWDNPHQWKDVFKJ-ATYXQLJTSA-N
MW412.41 g/mol
LogP4.05
Rot. Bonds5

About 6-[2-[4-(naphthalen-1-yliminomethyl)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione

6-[2-[4-(naphthalen-1-yliminomethyl)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione (PubChem CID 5091211) has the molecular formula C23H16N4O4 and a molecular weight of 412.41 g/mol. Its IUPAC name is 6-[2-[4-(naphthalen-1-yliminomethyl)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[2-[4-(naphthalen-1-yliminomethyl)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
PubChem CID5091211
Molecular FormulaC23H16N4O4
Molecular Weight412.41 g/mol
Exact Mass412.12
IUPAC Name6-[2-[4-(naphthalen-1-yliminomethyl)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(C=Cc2ccc(/C=N/c3cccc4ccccc34)cc2)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C23H16N4O4/c28-22-21(27(30)31)20(25-23(29)26-22)13-12-15-8-10-16(11-9-15)14-24-19-7-3-5-17-4-1-2-6-18(17)19/h1-14H,(H2,25,26,28,29)/b13-12?,24-14+
InChIKeyLWDNPHQWKDVFKJ-ATYXQLJTSA-N
XLogP4.05
TPSA121.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(naphthalen-1-yliminomethyl)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[2-[4-(naphthalen-1-yliminomethyl)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione (CID 5091211) is 6-[2-[4-(naphthalen-1-yliminomethyl)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[2-[4-(naphthalen-1-yliminomethyl)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[2-[4-(naphthalen-1-yliminomethyl)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione is O=c1[nH]c(C=Cc2ccc(/C=N/c3cccc4ccccc34)cc2)c([N+](=O)[O-])c(=O)[nH]1.
What is the InChIKey of 6-[2-[4-(naphthalen-1-yliminomethyl)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The InChIKey is LWDNPHQWKDVFKJ-ATYXQLJTSA-N. The full InChI is InChI=1S/C23H16N4O4/c28-22-21(27(30)31)20(25-23(29)26-22)13-12-15-8-10-16(11-9-15)14-24-19-7-3-5-17-4-1-2-6-18(17)19/h1-14H,(H2,25,26,28,29)/b13-12?,24-14+.
What are the key properties of 6-[2-[4-(naphthalen-1-yliminomethyl)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
6-[2-[4-(naphthalen-1-yliminomethyl)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione has a molecular weight of 412.41 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(naphthalen-1-yliminomethyl)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 5091211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).