5-bromo-4-tert-butyl-1H-pyrimidin-6-one

C8H11BrN2O — CID 135401445

IUPAC5-bromo-4-tert-butyl-1H-pyrimidin-6-one
SMILESCC(C)(C)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H11BrN2O/c1-8(2,3)6-5(9)7(12)11-4-10-6/h4H,1-3H3,(H,10,11,12)
InChIKeySFQWQHYQBKGKQN-UHFFFAOYSA-N
MW231.09 g/mol
LogP1.83
Rot. Bonds

About 5-bromo-4-tert-butyl-1H-pyrimidin-6-one

5-bromo-4-tert-butyl-1H-pyrimidin-6-one (PubChem CID 135401445) has the molecular formula C8H11BrN2O and a molecular weight of 231.09 g/mol. Its IUPAC name is 5-bromo-4-tert-butyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-tert-butyl-1H-pyrimidin-6-one
PubChem CID135401445
Molecular FormulaC8H11BrN2O
Molecular Weight231.09 g/mol
Exact Mass230.01
IUPAC Name5-bromo-4-tert-butyl-1H-pyrimidin-6-one
SMILESCC(C)(C)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H11BrN2O/c1-8(2,3)6-5(9)7(12)11-4-10-6/h4H,1-3H3,(H,10,11,12)
InChIKeySFQWQHYQBKGKQN-UHFFFAOYSA-N
XLogP1.83
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.09
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-tert-butyl-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-tert-butyl-1H-pyrimidin-6-one (CID 135401445) is 5-bromo-4-tert-butyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-tert-butyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-tert-butyl-1H-pyrimidin-6-one is CC(C)(C)c1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-tert-butyl-1H-pyrimidin-6-one?
The InChIKey is SFQWQHYQBKGKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O/c1-8(2,3)6-5(9)7(12)11-4-10-6/h4H,1-3H3,(H,10,11,12).
What are the key properties of 5-bromo-4-tert-butyl-1H-pyrimidin-6-one?
5-bromo-4-tert-butyl-1H-pyrimidin-6-one has a molecular weight of 231.09 g/mol, XLogP of 1.83, 0 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-1H-pyrimidin-6-one is sourced from PubChem (CID 135401445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).