3-[4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-oxo-5-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]benzonitrile

C25H20N4O5 — CID 51348217

IUPAC3-[4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-oxo-5-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]benzonitrile
SMILESCCOc1cc(C2NC(=O)NC(c3cccc(C#N)c3)=C2c2ccccc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C25H20N4O5/c1-2-34-20-13-18(12-19(24(20)30)29(32)33)23-21(16-8-4-3-5-9-16)22(27-25(31)28-23)17-10-6-7-15(11-17)14-26/h3-13,23,30H,2H2,1H3,(H2,27,28,31)
InChIKeyZWTWFSARKULCHJ-UHFFFAOYSA-N
MW456.46 g/mol
LogP4.49
Rot. Bonds6

About 3-[4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-oxo-5-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]benzonitrile

3-[4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-oxo-5-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]benzonitrile (PubChem CID 51348217) has the molecular formula C25H20N4O5 and a molecular weight of 456.46 g/mol. Its IUPAC name is 3-[4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-oxo-5-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-oxo-5-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]benzonitrile
PubChem CID51348217
Molecular FormulaC25H20N4O5
Molecular Weight456.46 g/mol
Exact Mass456.14
IUPAC Name3-[4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-oxo-5-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]benzonitrile
SMILESCCOc1cc(C2NC(=O)NC(c3cccc(C#N)c3)=C2c2ccccc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C25H20N4O5/c1-2-34-20-13-18(12-19(24(20)30)29(32)33)23-21(16-8-4-3-5-9-16)22(27-25(31)28-23)17-10-6-7-15(11-17)14-26/h3-13,23,30H,2H2,1H3,(H2,27,28,31)
InChIKeyZWTWFSARKULCHJ-UHFFFAOYSA-N
XLogP4.49
TPSA137.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-oxo-5-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]benzonitrile?
The IUPAC name of 3-[4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-oxo-5-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]benzonitrile (CID 51348217) is 3-[4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-oxo-5-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]benzonitrile.
What is the SMILES notation for 3-[4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-oxo-5-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]benzonitrile?
The canonical SMILES for 3-[4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-oxo-5-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]benzonitrile is CCOc1cc(C2NC(=O)NC(c3cccc(C#N)c3)=C2c2ccccc2)cc([N+](=O)[O-])c1O.
What is the InChIKey of 3-[4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-oxo-5-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]benzonitrile?
The InChIKey is ZWTWFSARKULCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O5/c1-2-34-20-13-18(12-19(24(20)30)29(32)33)23-21(16-8-4-3-5-9-16)22(27-25(31)28-23)17-10-6-7-15(11-17)14-26/h3-13,23,30H,2H2,1H3,(H2,27,28,31).
What are the key properties of 3-[4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-oxo-5-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]benzonitrile?
3-[4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-oxo-5-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]benzonitrile has a molecular weight of 456.46 g/mol, XLogP of 4.49, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-oxo-5-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]benzonitrile is sourced from PubChem (CID 51348217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).