1-[2-(4-acetylphenyl)pyrimidin-5-yl]-2-bromoethanone

C14H11BrN2O2 — CID 88914295

IUPAC1-[2-(4-acetylphenyl)pyrimidin-5-yl]-2-bromoethanone
SMILESCC(=O)c1ccc(-c2ncc(C(=O)CBr)cn2)cc1
InChIInChI=1S/C14H11BrN2O2/c1-9(18)10-2-4-11(5-3-10)14-16-7-12(8-17-14)13(19)6-15/h2-5,7-8H,6H2,1H3
InChIKeyBQUMQOMTUMVVPW-UHFFFAOYSA-N
MW319.16 g/mol
LogP2.92
Rot. Bonds4

About 1-[2-(4-acetylphenyl)pyrimidin-5-yl]-2-bromoethanone

1-[2-(4-acetylphenyl)pyrimidin-5-yl]-2-bromoethanone (PubChem CID 88914295) has the molecular formula C14H11BrN2O2 and a molecular weight of 319.16 g/mol. Its IUPAC name is 1-[2-(4-acetylphenyl)pyrimidin-5-yl]-2-bromoethanone.

Molecular Properties

Compound Name1-[2-(4-acetylphenyl)pyrimidin-5-yl]-2-bromoethanone
PubChem CID88914295
Molecular FormulaC14H11BrN2O2
Molecular Weight319.16 g/mol
Exact Mass318.00
IUPAC Name1-[2-(4-acetylphenyl)pyrimidin-5-yl]-2-bromoethanone
SMILESCC(=O)c1ccc(-c2ncc(C(=O)CBr)cn2)cc1
InChIInChI=1S/C14H11BrN2O2/c1-9(18)10-2-4-11(5-3-10)14-16-7-12(8-17-14)13(19)6-15/h2-5,7-8H,6H2,1H3
InChIKeyBQUMQOMTUMVVPW-UHFFFAOYSA-N
XLogP2.92
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.16
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-acetylphenyl)pyrimidin-5-yl]-2-bromoethanone?
The IUPAC name of 1-[2-(4-acetylphenyl)pyrimidin-5-yl]-2-bromoethanone (CID 88914295) is 1-[2-(4-acetylphenyl)pyrimidin-5-yl]-2-bromoethanone.
What is the SMILES notation for 1-[2-(4-acetylphenyl)pyrimidin-5-yl]-2-bromoethanone?
The canonical SMILES for 1-[2-(4-acetylphenyl)pyrimidin-5-yl]-2-bromoethanone is CC(=O)c1ccc(-c2ncc(C(=O)CBr)cn2)cc1.
What is the InChIKey of 1-[2-(4-acetylphenyl)pyrimidin-5-yl]-2-bromoethanone?
The InChIKey is BQUMQOMTUMVVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O2/c1-9(18)10-2-4-11(5-3-10)14-16-7-12(8-17-14)13(19)6-15/h2-5,7-8H,6H2,1H3.
What are the key properties of 1-[2-(4-acetylphenyl)pyrimidin-5-yl]-2-bromoethanone?
1-[2-(4-acetylphenyl)pyrimidin-5-yl]-2-bromoethanone has a molecular weight of 319.16 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-acetylphenyl)pyrimidin-5-yl]-2-bromoethanone is sourced from PubChem (CID 88914295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).