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

C25H22FN3O6 — CID 51348076

IUPAC4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-(3-fluoro-4-methoxyphenyl)-5-phenyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCCOc1cc(C2NC(=O)NC(c3ccc(OC)c(F)c3)=C2c2ccccc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C25H22FN3O6/c1-3-35-20-13-16(12-18(24(20)30)29(32)33)23-21(14-7-5-4-6-8-14)22(27-25(31)28-23)15-9-10-19(34-2)17(26)11-15/h4-13,23,30H,3H2,1-2H3,(H2,27,28,31)
InChIKeyHUHSQZVMBPNHOO-UHFFFAOYSA-N
MW479.46 g/mol
LogP4.77
Rot. Bonds7

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

4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-(3-fluoro-4-methoxyphenyl)-5-phenyl-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 51348076) has the molecular formula C25H22FN3O6 and a molecular weight of 479.46 g/mol. Its IUPAC name is 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-(3-fluoro-4-methoxyphenyl)-5-phenyl-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-(3-fluoro-4-methoxyphenyl)-5-phenyl-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID51348076
Molecular FormulaC25H22FN3O6
Molecular Weight479.46 g/mol
Exact Mass479.15
IUPAC Name4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-(3-fluoro-4-methoxyphenyl)-5-phenyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCCOc1cc(C2NC(=O)NC(c3ccc(OC)c(F)c3)=C2c2ccccc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C25H22FN3O6/c1-3-35-20-13-16(12-18(24(20)30)29(32)33)23-21(14-7-5-4-6-8-14)22(27-25(31)28-23)15-9-10-19(34-2)17(26)11-15/h4-13,23,30H,3H2,1-2H3,(H2,27,28,31)
InChIKeyHUHSQZVMBPNHOO-UHFFFAOYSA-N
XLogP4.77
TPSA122.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 54.77
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 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-(3-fluoro-4-methoxyphenyl)-5-phenyl-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-(3-fluoro-4-methoxyphenyl)-5-phenyl-3,4-dihydro-1H-pyrimidin-2-one (CID 51348076) is 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-(3-fluoro-4-methoxyphenyl)-5-phenyl-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-(3-fluoro-4-methoxyphenyl)-5-phenyl-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-(3-fluoro-4-methoxyphenyl)-5-phenyl-3,4-dihydro-1H-pyrimidin-2-one is CCOc1cc(C2NC(=O)NC(c3ccc(OC)c(F)c3)=C2c2ccccc2)cc([N+](=O)[O-])c1O.
What is the InChIKey of 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-(3-fluoro-4-methoxyphenyl)-5-phenyl-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is HUHSQZVMBPNHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O6/c1-3-35-20-13-16(12-18(24(20)30)29(32)33)23-21(14-7-5-4-6-8-14)22(27-25(31)28-23)15-9-10-19(34-2)17(26)11-15/h4-13,23,30H,3H2,1-2H3,(H2,27,28,31).
What are the key properties of 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-(3-fluoro-4-methoxyphenyl)-5-phenyl-3,4-dihydro-1H-pyrimidin-2-one?
4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-(3-fluoro-4-methoxyphenyl)-5-phenyl-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 479.46 g/mol, XLogP of 4.77, 7 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)-6-(3-fluoro-4-methoxyphenyl)-5-phenyl-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 51348076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).