2-ethoxy-4-[5-(3-ethylphenyl)-6-phenyl-1,4-dihydropyrimidin-4-yl]-6-nitrophenol

C26H25N3O4 — CID 66824720

IUPAC2-ethoxy-4-[5-(3-ethylphenyl)-6-phenyl-1,4-dihydropyrimidin-4-yl]-6-nitrophenol
SMILESCCOc1cc(C2N=CNC(c3ccccc3)=C2c2cccc(CC)c2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C26H25N3O4/c1-3-17-9-8-12-19(13-17)23-24(18-10-6-5-7-11-18)27-16-28-25(23)20-14-21(29(31)32)26(30)22(15-20)33-4-2/h5-16,25,30H,3-4H2,1-2H3,(H,27,28)
InChIKeyDPYRXLOJIAQYOK-UHFFFAOYSA-N
MW443.50 g/mol
LogP5.50
Rot. Bonds7

About 2-ethoxy-4-[5-(3-ethylphenyl)-6-phenyl-1,4-dihydropyrimidin-4-yl]-6-nitrophenol

2-ethoxy-4-[5-(3-ethylphenyl)-6-phenyl-1,4-dihydropyrimidin-4-yl]-6-nitrophenol (PubChem CID 66824720) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is 2-ethoxy-4-[5-(3-ethylphenyl)-6-phenyl-1,4-dihydropyrimidin-4-yl]-6-nitrophenol.

Molecular Properties

Compound Name2-ethoxy-4-[5-(3-ethylphenyl)-6-phenyl-1,4-dihydropyrimidin-4-yl]-6-nitrophenol
PubChem CID66824720
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name2-ethoxy-4-[5-(3-ethylphenyl)-6-phenyl-1,4-dihydropyrimidin-4-yl]-6-nitrophenol
SMILESCCOc1cc(C2N=CNC(c3ccccc3)=C2c2cccc(CC)c2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C26H25N3O4/c1-3-17-9-8-12-19(13-17)23-24(18-10-6-5-7-11-18)27-16-28-25(23)20-14-21(29(31)32)26(30)22(15-20)33-4-2/h5-16,25,30H,3-4H2,1-2H3,(H,27,28)
InChIKeyDPYRXLOJIAQYOK-UHFFFAOYSA-N
XLogP5.50
TPSA96.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 55.50
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

US8906933, (S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5,6-diphenyl-3,4-dihydropyrimidin-2(1H)-one
CID 51000511
4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5,6-diphenyl-3,4-dihydropyrimidin-2(1H)-one
CID 51347325
US8906933, (R)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5,6-diphenyl-3,4-dihydropyrimidin-2(1H)-one
CID 66826327
6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-2-one
CID 86766121
(6R)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-2-one
CID 86766138
Cambridge id 5454176
CID 1378331
(6S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-2-one
CID 86766143
Cambridge id 5352155
CID 1379226
4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-(2-fluorophenyl)-6-phenyl-3,4-dihydropyrimidin-2(1H)-one
CID 51347478
5-(3,4-difluorophenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-phenyl-3,4-dihydropyrimidin-2(1H)-one
CID 51347929
4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-(3-fluorophenyl)-5-phenyl-3,4-dihydropyrimidin-2(1H)-one
CID 51347931
4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-(3-fluoro-4-methoxyphenyl)-5-phenyl-3,4-dihydropyrimidin-2(1H)-one
CID 51348076

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[5-(3-ethylphenyl)-6-phenyl-1,4-dihydropyrimidin-4-yl]-6-nitrophenol?
The IUPAC name of 2-ethoxy-4-[5-(3-ethylphenyl)-6-phenyl-1,4-dihydropyrimidin-4-yl]-6-nitrophenol (CID 66824720) is 2-ethoxy-4-[5-(3-ethylphenyl)-6-phenyl-1,4-dihydropyrimidin-4-yl]-6-nitrophenol.
What is the SMILES notation for 2-ethoxy-4-[5-(3-ethylphenyl)-6-phenyl-1,4-dihydropyrimidin-4-yl]-6-nitrophenol?
The canonical SMILES for 2-ethoxy-4-[5-(3-ethylphenyl)-6-phenyl-1,4-dihydropyrimidin-4-yl]-6-nitrophenol is CCOc1cc(C2N=CNC(c3ccccc3)=C2c2cccc(CC)c2)cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-ethoxy-4-[5-(3-ethylphenyl)-6-phenyl-1,4-dihydropyrimidin-4-yl]-6-nitrophenol?
The InChIKey is DPYRXLOJIAQYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-3-17-9-8-12-19(13-17)23-24(18-10-6-5-7-11-18)27-16-28-25(23)20-14-21(29(31)32)26(30)22(15-20)33-4-2/h5-16,25,30H,3-4H2,1-2H3,(H,27,28).
What are the key properties of 2-ethoxy-4-[5-(3-ethylphenyl)-6-phenyl-1,4-dihydropyrimidin-4-yl]-6-nitrophenol?
2-ethoxy-4-[5-(3-ethylphenyl)-6-phenyl-1,4-dihydropyrimidin-4-yl]-6-nitrophenol has a molecular weight of 443.50 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-[5-(3-ethylphenyl)-6-phenyl-1,4-dihydropyrimidin-4-yl]-6-nitrophenol is sourced from PubChem (CID 66824720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).