5-bromo-4-tert-butyl-2-(3-ethoxypentan-3-yl)-1H-pyrimidin-6-one

C15H25BrN2O2 — CID 136963927

IUPAC5-bromo-4-tert-butyl-2-(3-ethoxypentan-3-yl)-1H-pyrimidin-6-one
SMILESCCOC(CC)(CC)c1nc(C(C)(C)C)c(Br)c(=O)[nH]1
InChIInChI=1S/C15H25BrN2O2/c1-7-15(8-2,20-9-3)13-17-11(14(4,5)6)10(16)12(19)18-13/h7-9H2,1-6H3,(H,17,18,19)
InChIKeyBVVKSEDEQYSPLG-UHFFFAOYSA-N
MW345.28 g/mol
LogP3.88
Rot. Bonds5

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

5-bromo-4-tert-butyl-2-(3-ethoxypentan-3-yl)-1H-pyrimidin-6-one (PubChem CID 136963927) has the molecular formula C15H25BrN2O2 and a molecular weight of 345.28 g/mol. Its IUPAC name is 5-bromo-4-tert-butyl-2-(3-ethoxypentan-3-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-tert-butyl-2-(3-ethoxypentan-3-yl)-1H-pyrimidin-6-one
PubChem CID136963927
Molecular FormulaC15H25BrN2O2
Molecular Weight345.28 g/mol
Exact Mass344.11
IUPAC Name5-bromo-4-tert-butyl-2-(3-ethoxypentan-3-yl)-1H-pyrimidin-6-one
SMILESCCOC(CC)(CC)c1nc(C(C)(C)C)c(Br)c(=O)[nH]1
InChIInChI=1S/C15H25BrN2O2/c1-7-15(8-2,20-9-3)13-17-11(14(4,5)6)10(16)12(19)18-13/h7-9H2,1-6H3,(H,17,18,19)
InChIKeyBVVKSEDEQYSPLG-UHFFFAOYSA-N
XLogP3.88
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-tert-butyl-2-(3-ethoxypentan-3-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-tert-butyl-2-(3-ethoxypentan-3-yl)-1H-pyrimidin-6-one (CID 136963927) is 5-bromo-4-tert-butyl-2-(3-ethoxypentan-3-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-tert-butyl-2-(3-ethoxypentan-3-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-tert-butyl-2-(3-ethoxypentan-3-yl)-1H-pyrimidin-6-one is CCOC(CC)(CC)c1nc(C(C)(C)C)c(Br)c(=O)[nH]1.
What is the InChIKey of 5-bromo-4-tert-butyl-2-(3-ethoxypentan-3-yl)-1H-pyrimidin-6-one?
The InChIKey is BVVKSEDEQYSPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrN2O2/c1-7-15(8-2,20-9-3)13-17-11(14(4,5)6)10(16)12(19)18-13/h7-9H2,1-6H3,(H,17,18,19).
What are the key properties of 5-bromo-4-tert-butyl-2-(3-ethoxypentan-3-yl)-1H-pyrimidin-6-one?
5-bromo-4-tert-butyl-2-(3-ethoxypentan-3-yl)-1H-pyrimidin-6-one has a molecular weight of 345.28 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-tert-butyl-2-(3-ethoxypentan-3-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136963927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).