2-[2-[5-(4-acetylphenyl)furan-2-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one

C18H13N3O6 — CID 2959656

IUPAC2-[2-[5-(4-acetylphenyl)furan-2-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
SMILESCC(=O)c1ccc(-c2ccc(C=Cc3nc(O)c([N+](=O)[O-])c(=O)[nH]3)o2)cc1
InChIInChI=1S/C18H13N3O6/c1-10(22)11-2-4-12(5-3-11)14-8-6-13(27-14)7-9-15-19-17(23)16(21(25)26)18(24)20-15/h2-9H,1H3,(H2,19,20,23,24)
InChIKeyMKLNNGDKCVQPCC-UHFFFAOYSA-N
MW367.32 g/mol
LogP3.02
Rot. Bonds5

About 2-[2-[5-(4-acetylphenyl)furan-2-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one

2-[2-[5-(4-acetylphenyl)furan-2-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one (PubChem CID 2959656) has the molecular formula C18H13N3O6 and a molecular weight of 367.32 g/mol. Its IUPAC name is 2-[2-[5-(4-acetylphenyl)furan-2-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[5-(4-acetylphenyl)furan-2-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
PubChem CID2959656
Molecular FormulaC18H13N3O6
Molecular Weight367.32 g/mol
Exact Mass367.08
IUPAC Name2-[2-[5-(4-acetylphenyl)furan-2-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
SMILESCC(=O)c1ccc(-c2ccc(C=Cc3nc(O)c([N+](=O)[O-])c(=O)[nH]3)o2)cc1
InChIInChI=1S/C18H13N3O6/c1-10(22)11-2-4-12(5-3-11)14-8-6-13(27-14)7-9-15-19-17(23)16(21(25)26)18(24)20-15/h2-9H,1H3,(H2,19,20,23,24)
InChIKeyMKLNNGDKCVQPCC-UHFFFAOYSA-N
XLogP3.02
TPSA139.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 53.02
H-Bond Donors ≤ 52
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'}

Analyze 2-[2-[5-(4-acetylphenyl)furan-2-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[5-[(Z)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]furan-2-yl]benzoate
CID 126333909
1-[4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]phenyl]ethanone
CID 50884928
2-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 22310288
6-[(E)-2-[5-(3-methyl-4-nitrophenyl)furan-2-yl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 6148327
2-[(Z)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 135643926
(E)-1-(4-methoxyphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 5340118
2-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 6297936
2-[(E)-2-(3-ethoxy-4-hydroxy-5-nitrophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 135752069
2-[(Z)-2-(2-ethoxy-3,5-diiodophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 126356976
4-hydroxy-2-[(Z)-2-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one
CID 126348652
2-[(Z)-2-(3-bromo-5-ethoxy-4-hydroxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 137149899
(E)-1-(3,4-dichlorophenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 19569102

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(4-acetylphenyl)furan-2-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[5-(4-acetylphenyl)furan-2-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one (CID 2959656) is 2-[2-[5-(4-acetylphenyl)furan-2-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[5-(4-acetylphenyl)furan-2-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[5-(4-acetylphenyl)furan-2-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one is CC(=O)c1ccc(-c2ccc(C=Cc3nc(O)c([N+](=O)[O-])c(=O)[nH]3)o2)cc1.
What is the InChIKey of 2-[2-[5-(4-acetylphenyl)furan-2-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
The InChIKey is MKLNNGDKCVQPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O6/c1-10(22)11-2-4-12(5-3-11)14-8-6-13(27-14)7-9-15-19-17(23)16(21(25)26)18(24)20-15/h2-9H,1H3,(H2,19,20,23,24).
What are the key properties of 2-[2-[5-(4-acetylphenyl)furan-2-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
2-[2-[5-(4-acetylphenyl)furan-2-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one has a molecular weight of 367.32 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(4-acetylphenyl)furan-2-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 2959656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).