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

C23H20N4O5 — CID 56961349

IUPAC4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-phenyl-6-pyridin-3-yl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCCOc1cc(C2NC(=O)NC(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/h3-13,21,28H,2H2,1H3,(H2,25,26,29)
InChIKeyIIDWQHVTAQYFRQ-UHFFFAOYSA-N
MW432.44 g/mol
LogP4.02
Rot. Bonds6

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

4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-phenyl-6-pyridin-3-yl-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 56961349) has the molecular formula C23H20N4O5 and a molecular weight of 432.44 g/mol. Its IUPAC name is 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-phenyl-6-pyridin-3-yl-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-phenyl-6-pyridin-3-yl-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID56961349
Molecular FormulaC23H20N4O5
Molecular Weight432.44 g/mol
Exact Mass432.14
IUPAC Name4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-phenyl-6-pyridin-3-yl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCCOc1cc(C2NC(=O)NC(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/h3-13,21,28H,2H2,1H3,(H2,25,26,29)
InChIKeyIIDWQHVTAQYFRQ-UHFFFAOYSA-N
XLogP4.02
TPSA126.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 54.02
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-phenyl-6-pyridin-3-yl-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-phenyl-6-pyridin-3-yl-3,4-dihydro-1H-pyrimidin-2-one (CID 56961349) is 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-phenyl-6-pyridin-3-yl-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-phenyl-6-pyridin-3-yl-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-phenyl-6-pyridin-3-yl-3,4-dihydro-1H-pyrimidin-2-one is CCOc1cc(C2NC(=O)NC(c3cccnc3)=C2c2ccccc2)cc([N+](=O)[O-])c1O.
What is the InChIKey of 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-phenyl-6-pyridin-3-yl-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is IIDWQHVTAQYFRQ-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/h3-13,21,28H,2H2,1H3,(H2,25,26,29).
What are the key properties of 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-phenyl-6-pyridin-3-yl-3,4-dihydro-1H-pyrimidin-2-one?
4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-phenyl-6-pyridin-3-yl-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 432.44 g/mol, XLogP of 4.02, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-phenyl-6-pyridin-3-yl-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 56961349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).