5-(4-nitrophenoxy)-4,6-diphenyl-3,4-dihydro-1H-pyrimidin-2-one

C22H17N3O4 — CID 619303

IUPAC5-(4-nitrophenoxy)-4,6-diphenyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESO=C1NC(c2ccccc2)=C(Oc2ccc([N+](=O)[O-])cc2)C(c2ccccc2)N1
InChIInChI=1S/C22H17N3O4/c26-22-23-19(15-7-3-1-4-8-15)21(20(24-22)16-9-5-2-6-10-16)29-18-13-11-17(12-14-18)25(27)28/h1-14,19H,(H2,23,24,26)
InChIKeySJASAORGVAYFPJ-UHFFFAOYSA-N
MW387.40 g/mol
LogP4.40
Rot. Bonds5

About 5-(4-nitrophenoxy)-4,6-diphenyl-3,4-dihydro-1H-pyrimidin-2-one

5-(4-nitrophenoxy)-4,6-diphenyl-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 619303) has the molecular formula C22H17N3O4 and a molecular weight of 387.40 g/mol. Its IUPAC name is 5-(4-nitrophenoxy)-4,6-diphenyl-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-(4-nitrophenoxy)-4,6-diphenyl-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID619303
Molecular FormulaC22H17N3O4
Molecular Weight387.40 g/mol
Exact Mass387.12
IUPAC Name5-(4-nitrophenoxy)-4,6-diphenyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESO=C1NC(c2ccccc2)=C(Oc2ccc([N+](=O)[O-])cc2)C(c2ccccc2)N1
InChIInChI=1S/C22H17N3O4/c26-22-23-19(15-7-3-1-4-8-15)21(20(24-22)16-9-5-2-6-10-16)29-18-13-11-17(12-14-18)25(27)28/h1-14,19H,(H2,23,24,26)
InChIKeySJASAORGVAYFPJ-UHFFFAOYSA-N
XLogP4.40
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-nitrophenoxy)-4,6-diphenyl-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of 5-(4-nitrophenoxy)-4,6-diphenyl-3,4-dihydro-1H-pyrimidin-2-one (CID 619303) is 5-(4-nitrophenoxy)-4,6-diphenyl-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for 5-(4-nitrophenoxy)-4,6-diphenyl-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for 5-(4-nitrophenoxy)-4,6-diphenyl-3,4-dihydro-1H-pyrimidin-2-one is O=C1NC(c2ccccc2)=C(Oc2ccc([N+](=O)[O-])cc2)C(c2ccccc2)N1.
What is the InChIKey of 5-(4-nitrophenoxy)-4,6-diphenyl-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is SJASAORGVAYFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4/c26-22-23-19(15-7-3-1-4-8-15)21(20(24-22)16-9-5-2-6-10-16)29-18-13-11-17(12-14-18)25(27)28/h1-14,19H,(H2,23,24,26).
What are the key properties of 5-(4-nitrophenoxy)-4,6-diphenyl-3,4-dihydro-1H-pyrimidin-2-one?
5-(4-nitrophenoxy)-4,6-diphenyl-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 387.40 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenoxy)-4,6-diphenyl-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 619303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).