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

C30H25N3O5 — CID 51347933

IUPAC4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-phenyl-6-(4-phenylphenyl)-3,4-dihydro-1H-pyrimidin-2-one
SMILESCCOc1cc(C2NC(=O)NC(c3ccc(-c4ccccc4)cc3)=C2c2ccccc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C30H25N3O5/c1-2-38-25-18-23(17-24(29(25)34)33(36)37)28-26(21-11-7-4-8-12-21)27(31-30(35)32-28)22-15-13-20(14-16-22)19-9-5-3-6-10-19/h3-18,28,34H,2H2,1H3,(H2,31,32,35)
InChIKeyQRKRWADUAMVJKN-UHFFFAOYSA-N
MW507.55 g/mol
LogP6.29
Rot. Bonds7

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

4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-phenyl-6-(4-phenylphenyl)-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 51347933) has the molecular formula C30H25N3O5 and a molecular weight of 507.55 g/mol. Its IUPAC name is 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-phenyl-6-(4-phenylphenyl)-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-phenyl-6-(4-phenylphenyl)-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID51347933
Molecular FormulaC30H25N3O5
Molecular Weight507.55 g/mol
Exact Mass507.18
IUPAC Name4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-phenyl-6-(4-phenylphenyl)-3,4-dihydro-1H-pyrimidin-2-one
SMILESCCOc1cc(C2NC(=O)NC(c3ccc(-c4ccccc4)cc3)=C2c2ccccc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C30H25N3O5/c1-2-38-25-18-23(17-24(29(25)34)33(36)37)28-26(21-11-7-4-8-12-21)27(31-30(35)32-28)22-15-13-20(14-16-22)19-9-5-3-6-10-19/h3-18,28,34H,2H2,1H3,(H2,31,32,35)
InChIKeyQRKRWADUAMVJKN-UHFFFAOYSA-N
XLogP6.29
TPSA113.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.55
LogP ≤ 56.29
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'}

Analyze 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-phenyl-6-(4-phenylphenyl)-3,4-dihydro-1H-pyrimidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-(4-hydroxyphenyl)-5-phenyl-3,4-dihydro-1H-pyrimidin-2-one
CID 51348213
4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-(2-fluorophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
CID 51347478
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
4-(3,5-diacetyl-4-hydroxyphenyl)-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-2-one
CID 51348811
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
(6S,9S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1239739
6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063334

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-phenyl-6-(4-phenylphenyl)-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-phenyl-6-(4-phenylphenyl)-3,4-dihydro-1H-pyrimidin-2-one (CID 51347933) is 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-phenyl-6-(4-phenylphenyl)-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-phenyl-6-(4-phenylphenyl)-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-phenyl-6-(4-phenylphenyl)-3,4-dihydro-1H-pyrimidin-2-one is CCOc1cc(C2NC(=O)NC(c3ccc(-c4ccccc4)cc3)=C2c2ccccc2)cc([N+](=O)[O-])c1O.
What is the InChIKey of 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-phenyl-6-(4-phenylphenyl)-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is QRKRWADUAMVJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O5/c1-2-38-25-18-23(17-24(29(25)34)33(36)37)28-26(21-11-7-4-8-12-21)27(31-30(35)32-28)22-15-13-20(14-16-22)19-9-5-3-6-10-19/h3-18,28,34H,2H2,1H3,(H2,31,32,35).
What are the key properties of 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-phenyl-6-(4-phenylphenyl)-3,4-dihydro-1H-pyrimidin-2-one?
4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-phenyl-6-(4-phenylphenyl)-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 507.55 g/mol, XLogP of 6.29, 7 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-phenyl-6-(4-phenylphenyl)-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 51347933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).