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

C24H20FN3O5 — CID 51347478

IUPAC4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-(2-fluorophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCCOc1cc(C2NC(=O)NC(c3ccccc3)=C2c2ccccc2F)cc([N+](=O)[O-])c1O
InChIInChI=1S/C24H20FN3O5/c1-2-33-19-13-15(12-18(23(19)29)28(31)32)22-20(16-10-6-7-11-17(16)25)21(26-24(30)27-22)14-8-4-3-5-9-14/h3-13,22,29H,2H2,1H3,(H2,26,27,30)
InChIKeyDDNXQDYEJUSHAV-UHFFFAOYSA-N
MW449.44 g/mol
LogP4.76
Rot. Bonds6

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

4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-(2-fluorophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 51347478) has the molecular formula C24H20FN3O5 and a molecular weight of 449.44 g/mol. Its IUPAC name is 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-(2-fluorophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-(2-fluorophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID51347478
Molecular FormulaC24H20FN3O5
Molecular Weight449.44 g/mol
Exact Mass449.14
IUPAC Name4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-(2-fluorophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCCOc1cc(C2NC(=O)NC(c3ccccc3)=C2c2ccccc2F)cc([N+](=O)[O-])c1O
InChIInChI=1S/C24H20FN3O5/c1-2-33-19-13-15(12-18(23(19)29)28(31)32)22-20(16-10-6-7-11-17(16)25)21(26-24(30)27-22)14-8-4-3-5-9-14/h3-13,22,29H,2H2,1H3,(H2,26,27,30)
InChIKeyDDNXQDYEJUSHAV-UHFFFAOYSA-N
XLogP4.76
TPSA113.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Related Compounds

4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-phenyl-6-(4-phenylphenyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 51347933
4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-(4-hydroxyphenyl)-5-phenyl-3,4-dihydro-1H-pyrimidin-2-one
CID 51348213
3-[4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-oxo-5-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]benzonitrile
CID 51348217
4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5,6-diphenyl-3,4-dihydro-1H-pyridin-2-one
CID 56644284
methyl 4-(3,4-diethoxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845500
methyl 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2895764
4-[4-hydroxy-3-(2-hydroxyethoxy)-5-nitrophenyl]-5,6-diphenyl-3,4-dihydro-1H-pyridin-2-one
CID 56644700
2-ethoxy-4-[5-(3-ethylphenyl)-6-phenyl-1,4-dihydropyrimidin-4-yl]-6-nitrophenol
CID 66824720
6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2936701
4-(3,5-diacetyl-4-hydroxyphenyl)-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-2-one
CID 51348811
ethyl 4-(2-ethoxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2907062
ethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2370299

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-(2-fluorophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-(2-fluorophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one (CID 51347478) is 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-(2-fluorophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-(2-fluorophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-(2-fluorophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one is CCOc1cc(C2NC(=O)NC(c3ccccc3)=C2c2ccccc2F)cc([N+](=O)[O-])c1O.
What is the InChIKey of 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-(2-fluorophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is DDNXQDYEJUSHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O5/c1-2-33-19-13-15(12-18(23(19)29)28(31)32)22-20(16-10-6-7-11-17(16)25)21(26-24(30)27-22)14-8-4-3-5-9-14/h3-13,22,29H,2H2,1H3,(H2,26,27,30).
What are the key properties of 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-(2-fluorophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one?
4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-(2-fluorophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 449.44 g/mol, XLogP of 4.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-(2-fluorophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 51347478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).