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

C24H21N3O6 — CID 51348213

IUPAC4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-(4-hydroxyphenyl)-5-phenyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCCOc1cc(C2NC(=O)NC(c3ccc(O)cc3)=C2c2ccccc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C24H21N3O6/c1-2-33-19-13-16(12-18(23(19)29)27(31)32)22-20(14-6-4-3-5-7-14)21(25-24(30)26-22)15-8-10-17(28)11-9-15/h3-13,22,28-29H,2H2,1H3,(H2,25,26,30)
InChIKeyUDLHYTQUXNYTEV-UHFFFAOYSA-N
MW447.45 g/mol
LogP4.33
Rot. Bonds6

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

4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-(4-hydroxyphenyl)-5-phenyl-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 51348213) has the molecular formula C24H21N3O6 and a molecular weight of 447.45 g/mol. Its IUPAC name is 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-(4-hydroxyphenyl)-5-phenyl-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-(4-hydroxyphenyl)-5-phenyl-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID51348213
Molecular FormulaC24H21N3O6
Molecular Weight447.45 g/mol
Exact Mass447.14
IUPAC Name4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-(4-hydroxyphenyl)-5-phenyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCCOc1cc(C2NC(=O)NC(c3ccc(O)cc3)=C2c2ccccc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C24H21N3O6/c1-2-33-19-13-16(12-18(23(19)29)27(31)32)22-20(14-6-4-3-5-7-14)21(25-24(30)26-22)15-8-10-17(28)11-9-15/h3-13,22,28-29H,2H2,1H3,(H2,25,26,30)
InChIKeyUDLHYTQUXNYTEV-UHFFFAOYSA-N
XLogP4.33
TPSA133.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 54.33
H-Bond Donors ≤ 54
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

4-[(4-Benzyl-1-piperidinyl)methyl]-2-methoxy-6-nitrophenol
CID 2838093
(1S,4R,7S,10S,13S,16S)-24-hydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-25-nitro-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23(31),24,26,32-hexaene-2,5,8,11,14,30-hexone
CID 44455361
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
4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-phenyl-5-(thiophen-3-yl)-3,4-dihydropyrimidin-2(1H)-one
CID 51347327
US8906933, (S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-phenyl-5-(thiophen-3-yl)-3,4-dihydropyrimidin-2(1H)-one
CID 51347474
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
5-acetyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-phenyl-3,4-dihydro-2(1H)-pyrimidinone
CID 2948010
US8906933, (R)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-phenyl-5-(thiophen-3-yl)-3,4-dihydropyrimidin-2(1H)-one
CID 66826687
Ethyl 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-oxo-6-phenyl-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2906660

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-(4-hydroxyphenyl)-5-phenyl-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-(4-hydroxyphenyl)-5-phenyl-3,4-dihydro-1H-pyrimidin-2-one (CID 51348213) is 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-(4-hydroxyphenyl)-5-phenyl-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-(4-hydroxyphenyl)-5-phenyl-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-(4-hydroxyphenyl)-5-phenyl-3,4-dihydro-1H-pyrimidin-2-one is CCOc1cc(C2NC(=O)NC(c3ccc(O)cc3)=C2c2ccccc2)cc([N+](=O)[O-])c1O.
What is the InChIKey of 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-(4-hydroxyphenyl)-5-phenyl-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is UDLHYTQUXNYTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O6/c1-2-33-19-13-16(12-18(23(19)29)27(31)32)22-20(14-6-4-3-5-7-14)21(25-24(30)26-22)15-8-10-17(28)11-9-15/h3-13,22,28-29H,2H2,1H3,(H2,25,26,30).
What are the key properties of 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-(4-hydroxyphenyl)-5-phenyl-3,4-dihydro-1H-pyrimidin-2-one?
4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-(4-hydroxyphenyl)-5-phenyl-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 447.45 g/mol, XLogP of 4.33, 6 rotatable bonds, 4 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-(4-hydroxyphenyl)-5-phenyl-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 51348213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).