5-bromo-4-tert-butyl-2-(3,4-dibromophenyl)-1H-pyrimidin-6-one

C14H13Br3N2O — CID 136782071

IUPAC5-bromo-4-tert-butyl-2-(3,4-dibromophenyl)-1H-pyrimidin-6-one
SMILESCC(C)(C)c1nc(-c2ccc(Br)c(Br)c2)[nH]c(=O)c1Br
InChIInChI=1S/C14H13Br3N2O/c1-14(2,3)11-10(17)13(20)19-12(18-11)7-4-5-8(15)9(16)6-7/h4-6H,1-3H3,(H,18,19,20)
InChIKeyNGWVUMPBJVBELC-UHFFFAOYSA-N
MW464.98 g/mol
LogP5.02
Rot. Bonds1

About 5-bromo-4-tert-butyl-2-(3,4-dibromophenyl)-1H-pyrimidin-6-one

5-bromo-4-tert-butyl-2-(3,4-dibromophenyl)-1H-pyrimidin-6-one (PubChem CID 136782071) has the molecular formula C14H13Br3N2O and a molecular weight of 464.98 g/mol. Its IUPAC name is 5-bromo-4-tert-butyl-2-(3,4-dibromophenyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-tert-butyl-2-(3,4-dibromophenyl)-1H-pyrimidin-6-one
PubChem CID136782071
Molecular FormulaC14H13Br3N2O
Molecular Weight464.98 g/mol
Exact Mass461.86
IUPAC Name5-bromo-4-tert-butyl-2-(3,4-dibromophenyl)-1H-pyrimidin-6-one
SMILESCC(C)(C)c1nc(-c2ccc(Br)c(Br)c2)[nH]c(=O)c1Br
InChIInChI=1S/C14H13Br3N2O/c1-14(2,3)11-10(17)13(20)19-12(18-11)7-4-5-8(15)9(16)6-7/h4-6H,1-3H3,(H,18,19,20)
InChIKeyNGWVUMPBJVBELC-UHFFFAOYSA-N
XLogP5.02
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.98
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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5-bromo-4-tert-butyl-2-(6-methoxypyridazin-3-yl)-1H-pyrimidin-6-one
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4-tert-butyl-2-(3-chloro-4-methylphenyl)-5-iodo-1H-pyrimidin-6-one
CID 136873143
2-(3-bromo-4-methylphenyl)-4-tert-butyl-1H-pyrimidin-6-one
CID 136701857
5-bromo-2-(4-bromo-3-methylphenyl)-4-cyclopentyl-1H-pyrimidin-6-one
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2-(4-bromo-3-methylphenyl)-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 136791147
2-(4-bromo-3-chlorophenyl)-5-fluoro-4-methyl-1H-pyrimidin-6-one
CID 136954365
5-bromo-2-(3,4-dimethoxyphenyl)-4-hydroxy-1H-pyrimidin-6-one
CID 66286164
5-bromo-2-(4-fluoro-3-methylphenyl)-4-hydroxy-1H-pyrimidin-6-one
CID 66285156
5-bromo-4-hydroxy-2-naphthalen-2-yl-1H-pyrimidin-6-one
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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-tert-butyl-2-(3,4-dibromophenyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-tert-butyl-2-(3,4-dibromophenyl)-1H-pyrimidin-6-one (CID 136782071) is 5-bromo-4-tert-butyl-2-(3,4-dibromophenyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-tert-butyl-2-(3,4-dibromophenyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-tert-butyl-2-(3,4-dibromophenyl)-1H-pyrimidin-6-one is CC(C)(C)c1nc(-c2ccc(Br)c(Br)c2)[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-tert-butyl-2-(3,4-dibromophenyl)-1H-pyrimidin-6-one?
The InChIKey is NGWVUMPBJVBELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br3N2O/c1-14(2,3)11-10(17)13(20)19-12(18-11)7-4-5-8(15)9(16)6-7/h4-6H,1-3H3,(H,18,19,20).
What are the key properties of 5-bromo-4-tert-butyl-2-(3,4-dibromophenyl)-1H-pyrimidin-6-one?
5-bromo-4-tert-butyl-2-(3,4-dibromophenyl)-1H-pyrimidin-6-one has a molecular weight of 464.98 g/mol, XLogP of 5.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-tert-butyl-2-(3,4-dibromophenyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136782071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).