5-acetyl-4-(5-bromo-2-hydroxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one

C13H13BrN2O3 — CID 2837415

IUPAC5-acetyl-4-(5-bromo-2-hydroxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCC(=O)C1=C(C)NC(=O)NC1c1cc(Br)ccc1O
InChIInChI=1S/C13H13BrN2O3/c1-6-11(7(2)17)12(16-13(19)15-6)9-5-8(14)3-4-10(9)18/h3-5,12,18H,1-2H3,(H2,15,16,19)
InChIKeyQOAPTLVPELBKDD-UHFFFAOYSA-N
MW325.16 g/mol
LogP2.37
Rot. Bonds2

About 5-acetyl-4-(5-bromo-2-hydroxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one

5-acetyl-4-(5-bromo-2-hydroxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 2837415) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol. Its IUPAC name is 5-acetyl-4-(5-bromo-2-hydroxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-acetyl-4-(5-bromo-2-hydroxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID2837415
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC Name5-acetyl-4-(5-bromo-2-hydroxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCC(=O)C1=C(C)NC(=O)NC1c1cc(Br)ccc1O
InChIInChI=1S/C13H13BrN2O3/c1-6-11(7(2)17)12(16-13(19)15-6)9-5-8(14)3-4-10(9)18/h3-5,12,18H,1-2H3,(H2,15,16,19)
InChIKeyQOAPTLVPELBKDD-UHFFFAOYSA-N
XLogP2.37
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-(5-bromo-2-hydroxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of 5-acetyl-4-(5-bromo-2-hydroxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one (CID 2837415) is 5-acetyl-4-(5-bromo-2-hydroxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for 5-acetyl-4-(5-bromo-2-hydroxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for 5-acetyl-4-(5-bromo-2-hydroxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one is CC(=O)C1=C(C)NC(=O)NC1c1cc(Br)ccc1O.
What is the InChIKey of 5-acetyl-4-(5-bromo-2-hydroxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is QOAPTLVPELBKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3/c1-6-11(7(2)17)12(16-13(19)15-6)9-5-8(14)3-4-10(9)18/h3-5,12,18H,1-2H3,(H2,15,16,19).
What are the key properties of 5-acetyl-4-(5-bromo-2-hydroxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
5-acetyl-4-(5-bromo-2-hydroxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 325.16 g/mol, XLogP of 2.37, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-(5-bromo-2-hydroxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 2837415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).