4-tert-butyl-2-(3,5-dibromo-2-pyridinyl)-1H-pyrimidin-6-one

C13H13Br2N3O — CID 136727282

IUPAC4-tert-butyl-2-(3,5-dibromo-2-pyridinyl)-1H-pyrimidin-6-one
SMILESCC(C)(C)c1cc(=O)[nH]c(-c2ncc(Br)cc2Br)n1
InChIInChI=1S/C13H13Br2N3O/c1-13(2,3)9-5-10(19)18-12(17-9)11-8(15)4-7(14)6-16-11/h4-6H,1-3H3,(H,17,18,19)
InChIKeyUZAULMJJMZTVCD-UHFFFAOYSA-N
MW387.08 g/mol
LogP3.65
Rot. Bonds1

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

4-tert-butyl-2-(3,5-dibromo-2-pyridinyl)-1H-pyrimidin-6-one (PubChem CID 136727282) has the molecular formula C13H13Br2N3O and a molecular weight of 387.08 g/mol. Its IUPAC name is 4-tert-butyl-2-(3,5-dibromo-2-pyridinyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-tert-butyl-2-(3,5-dibromo-2-pyridinyl)-1H-pyrimidin-6-one
PubChem CID136727282
Molecular FormulaC13H13Br2N3O
Molecular Weight387.08 g/mol
Exact Mass384.94
IUPAC Name4-tert-butyl-2-(3,5-dibromo-2-pyridinyl)-1H-pyrimidin-6-one
SMILESCC(C)(C)c1cc(=O)[nH]c(-c2ncc(Br)cc2Br)n1
InChIInChI=1S/C13H13Br2N3O/c1-13(2,3)9-5-10(19)18-12(17-9)11-8(15)4-7(14)6-16-11/h4-6H,1-3H3,(H,17,18,19)
InChIKeyUZAULMJJMZTVCD-UHFFFAOYSA-N
XLogP3.65
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.08
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(3,5-dibromo-2-pyridinyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-tert-butyl-2-(3,5-dibromo-2-pyridinyl)-1H-pyrimidin-6-one (CID 136727282) is 4-tert-butyl-2-(3,5-dibromo-2-pyridinyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-tert-butyl-2-(3,5-dibromo-2-pyridinyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-tert-butyl-2-(3,5-dibromo-2-pyridinyl)-1H-pyrimidin-6-one is CC(C)(C)c1cc(=O)[nH]c(-c2ncc(Br)cc2Br)n1.
What is the InChIKey of 4-tert-butyl-2-(3,5-dibromo-2-pyridinyl)-1H-pyrimidin-6-one?
The InChIKey is UZAULMJJMZTVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2N3O/c1-13(2,3)9-5-10(19)18-12(17-9)11-8(15)4-7(14)6-16-11/h4-6H,1-3H3,(H,17,18,19).
What are the key properties of 4-tert-butyl-2-(3,5-dibromo-2-pyridinyl)-1H-pyrimidin-6-one?
4-tert-butyl-2-(3,5-dibromo-2-pyridinyl)-1H-pyrimidin-6-one has a molecular weight of 387.08 g/mol, XLogP of 3.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(3,5-dibromo-2-pyridinyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136727282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).