5-acetyl-4-(3,4-dihydroxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one

C18H16N2O4 — CID 2939238

IUPAC5-acetyl-4-(3,4-dihydroxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccc(O)c(O)c1
InChIInChI=1S/C18H16N2O4/c1-10(21)15-16(11-5-3-2-4-6-11)19-18(24)20-17(15)12-7-8-13(22)14(23)9-12/h2-9,17,22-23H,1H3,(H2,19,20,24)
InChIKeyAOCGQJYXYBCNEP-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.45
Rot. Bonds3

About 5-acetyl-4-(3,4-dihydroxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one

5-acetyl-4-(3,4-dihydroxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 2939238) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 5-acetyl-4-(3,4-dihydroxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-acetyl-4-(3,4-dihydroxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID2939238
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name5-acetyl-4-(3,4-dihydroxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccc(O)c(O)c1
InChIInChI=1S/C18H16N2O4/c1-10(21)15-16(11-5-3-2-4-6-11)19-18(24)20-17(15)12-7-8-13(22)14(23)9-12/h2-9,17,22-23H,1H3,(H2,19,20,24)
InChIKeyAOCGQJYXYBCNEP-UHFFFAOYSA-N
XLogP2.45
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-(3,4-dihydroxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of 5-acetyl-4-(3,4-dihydroxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one (CID 2939238) is 5-acetyl-4-(3,4-dihydroxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for 5-acetyl-4-(3,4-dihydroxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for 5-acetyl-4-(3,4-dihydroxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one is CC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccc(O)c(O)c1.
What is the InChIKey of 5-acetyl-4-(3,4-dihydroxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is AOCGQJYXYBCNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-10(21)15-16(11-5-3-2-4-6-11)19-18(24)20-17(15)12-7-8-13(22)14(23)9-12/h2-9,17,22-23H,1H3,(H2,19,20,24).
What are the key properties of 5-acetyl-4-(3,4-dihydroxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one?
5-acetyl-4-(3,4-dihydroxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 324.34 g/mol, XLogP of 2.45, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-(3,4-dihydroxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 2939238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).