2-[2-(5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-4-bromophenoxy]acetonitrile

C15H14BrN3O3 — CID 4606790

IUPAC2-[2-(5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-4-bromophenoxy]acetonitrile
SMILESCC(=O)C1=C(C)NC(=O)NC1c1cc(Br)ccc1OCC#N
InChIInChI=1S/C15H14BrN3O3/c1-8-13(9(2)20)14(19-15(21)18-8)11-7-10(16)3-4-12(11)22-6-5-17/h3-4,7,14H,6H2,1-2H3,(H2,18,19,21)
InChIKeyPEJRJQUKGKLAFJ-UHFFFAOYSA-N
MW364.20 g/mol
LogP2.57
Rot. Bonds4

About 2-[2-(5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-4-bromophenoxy]acetonitrile

2-[2-(5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-4-bromophenoxy]acetonitrile (PubChem CID 4606790) has the molecular formula C15H14BrN3O3 and a molecular weight of 364.20 g/mol. Its IUPAC name is 2-[2-(5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-4-bromophenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-(5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-4-bromophenoxy]acetonitrile
PubChem CID4606790
Molecular FormulaC15H14BrN3O3
Molecular Weight364.20 g/mol
Exact Mass363.02
IUPAC Name2-[2-(5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-4-bromophenoxy]acetonitrile
SMILESCC(=O)C1=C(C)NC(=O)NC1c1cc(Br)ccc1OCC#N
InChIInChI=1S/C15H14BrN3O3/c1-8-13(9(2)20)14(19-15(21)18-8)11-7-10(16)3-4-12(11)22-6-5-17/h3-4,7,14H,6H2,1-2H3,(H2,18,19,21)
InChIKeyPEJRJQUKGKLAFJ-UHFFFAOYSA-N
XLogP2.57
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.20
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-4-bromophenoxy]acetonitrile?
The IUPAC name of 2-[2-(5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-4-bromophenoxy]acetonitrile (CID 4606790) is 2-[2-(5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-4-bromophenoxy]acetonitrile.
What is the SMILES notation for 2-[2-(5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-4-bromophenoxy]acetonitrile?
The canonical SMILES for 2-[2-(5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-4-bromophenoxy]acetonitrile is CC(=O)C1=C(C)NC(=O)NC1c1cc(Br)ccc1OCC#N.
What is the InChIKey of 2-[2-(5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-4-bromophenoxy]acetonitrile?
The InChIKey is PEJRJQUKGKLAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O3/c1-8-13(9(2)20)14(19-15(21)18-8)11-7-10(16)3-4-12(11)22-6-5-17/h3-4,7,14H,6H2,1-2H3,(H2,18,19,21).
What are the key properties of 2-[2-(5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-4-bromophenoxy]acetonitrile?
2-[2-(5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-4-bromophenoxy]acetonitrile has a molecular weight of 364.20 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-4-bromophenoxy]acetonitrile is sourced from PubChem (CID 4606790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).