6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-phenyl-4-pyridin-3-yl-5,6-dihydro-1H-pyrimidin-2-one

C23H20N4O5 — CID 86766123

IUPAC6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-phenyl-4-pyridin-3-yl-5,6-dihydro-1H-pyrimidin-2-one
SMILESCCOc1cc(C2NC(=O)N=C(c3cccnc3)C2c2ccccc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C23H20N4O5/c1-2-32-18-12-16(11-17(22(18)28)27(30)31)21-19(14-7-4-3-5-8-14)20(25-23(29)26-21)15-9-6-10-24-13-15/h3-13,19,21,28H,2H2,1H3,(H,26,29)
InChIKeyADNUWBLFRFEGIQ-UHFFFAOYSA-N
MW432.44 g/mol
LogP4.13
Rot. Bonds6

About 6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-phenyl-4-pyridin-3-yl-5,6-dihydro-1H-pyrimidin-2-one

6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-phenyl-4-pyridin-3-yl-5,6-dihydro-1H-pyrimidin-2-one (PubChem CID 86766123) has the molecular formula C23H20N4O5 and a molecular weight of 432.44 g/mol. Its IUPAC name is 6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-phenyl-4-pyridin-3-yl-5,6-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-phenyl-4-pyridin-3-yl-5,6-dihydro-1H-pyrimidin-2-one
PubChem CID86766123
Molecular FormulaC23H20N4O5
Molecular Weight432.44 g/mol
Exact Mass432.14
IUPAC Name6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-phenyl-4-pyridin-3-yl-5,6-dihydro-1H-pyrimidin-2-one
SMILESCCOc1cc(C2NC(=O)N=C(c3cccnc3)C2c2ccccc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C23H20N4O5/c1-2-32-18-12-16(11-17(22(18)28)27(30)31)21-19(14-7-4-3-5-8-14)20(25-23(29)26-21)15-9-6-10-24-13-15/h3-13,19,21,28H,2H2,1H3,(H,26,29)
InChIKeyADNUWBLFRFEGIQ-UHFFFAOYSA-N
XLogP4.13
TPSA126.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 54.13
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-phenyl-4-pyridin-3-yl-5,6-dihydro-1H-pyrimidin-2-one?
The IUPAC name of 6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-phenyl-4-pyridin-3-yl-5,6-dihydro-1H-pyrimidin-2-one (CID 86766123) is 6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-phenyl-4-pyridin-3-yl-5,6-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for 6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-phenyl-4-pyridin-3-yl-5,6-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for 6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-phenyl-4-pyridin-3-yl-5,6-dihydro-1H-pyrimidin-2-one is CCOc1cc(C2NC(=O)N=C(c3cccnc3)C2c2ccccc2)cc([N+](=O)[O-])c1O.
What is the InChIKey of 6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-phenyl-4-pyridin-3-yl-5,6-dihydro-1H-pyrimidin-2-one?
The InChIKey is ADNUWBLFRFEGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O5/c1-2-32-18-12-16(11-17(22(18)28)27(30)31)21-19(14-7-4-3-5-8-14)20(25-23(29)26-21)15-9-6-10-24-13-15/h3-13,19,21,28H,2H2,1H3,(H,26,29).
What are the key properties of 6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-phenyl-4-pyridin-3-yl-5,6-dihydro-1H-pyrimidin-2-one?
6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-phenyl-4-pyridin-3-yl-5,6-dihydro-1H-pyrimidin-2-one has a molecular weight of 432.44 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-phenyl-4-pyridin-3-yl-5,6-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 86766123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).