5-bromo-2-methyl-3-[(5-methyloxolan-2-yl)methyl]pyrimidin-4-one

C11H15BrN2O2 — CID 103136835

IUPAC5-bromo-2-methyl-3-[(5-methyloxolan-2-yl)methyl]pyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1CC1CCC(C)O1
InChIInChI=1S/C11H15BrN2O2/c1-7-3-4-9(16-7)6-14-8(2)13-5-10(12)11(14)15/h5,7,9H,3-4,6H2,1-2H3
InChIKeyISGZZQLNDIJMQE-UHFFFAOYSA-N
MW287.16 g/mol
LogP1.88
Rot. Bonds2

About 5-bromo-2-methyl-3-[(5-methyloxolan-2-yl)methyl]pyrimidin-4-one

5-bromo-2-methyl-3-[(5-methyloxolan-2-yl)methyl]pyrimidin-4-one (PubChem CID 103136835) has the molecular formula C11H15BrN2O2 and a molecular weight of 287.16 g/mol. Its IUPAC name is 5-bromo-2-methyl-3-[(5-methyloxolan-2-yl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-2-methyl-3-[(5-methyloxolan-2-yl)methyl]pyrimidin-4-one
PubChem CID103136835
Molecular FormulaC11H15BrN2O2
Molecular Weight287.16 g/mol
Exact Mass286.03
IUPAC Name5-bromo-2-methyl-3-[(5-methyloxolan-2-yl)methyl]pyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1CC1CCC(C)O1
InChIInChI=1S/C11H15BrN2O2/c1-7-3-4-9(16-7)6-14-8(2)13-5-10(12)11(14)15/h5,7,9H,3-4,6H2,1-2H3
InChIKeyISGZZQLNDIJMQE-UHFFFAOYSA-N
XLogP1.88
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.16
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-3-[(5-methyloxolan-2-yl)methyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-2-methyl-3-[(5-methyloxolan-2-yl)methyl]pyrimidin-4-one (CID 103136835) is 5-bromo-2-methyl-3-[(5-methyloxolan-2-yl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-2-methyl-3-[(5-methyloxolan-2-yl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-2-methyl-3-[(5-methyloxolan-2-yl)methyl]pyrimidin-4-one is Cc1ncc(Br)c(=O)n1CC1CCC(C)O1.
What is the InChIKey of 5-bromo-2-methyl-3-[(5-methyloxolan-2-yl)methyl]pyrimidin-4-one?
The InChIKey is ISGZZQLNDIJMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O2/c1-7-3-4-9(16-7)6-14-8(2)13-5-10(12)11(14)15/h5,7,9H,3-4,6H2,1-2H3.
What are the key properties of 5-bromo-2-methyl-3-[(5-methyloxolan-2-yl)methyl]pyrimidin-4-one?
5-bromo-2-methyl-3-[(5-methyloxolan-2-yl)methyl]pyrimidin-4-one has a molecular weight of 287.16 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-3-[(5-methyloxolan-2-yl)methyl]pyrimidin-4-one is sourced from PubChem (CID 103136835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).