5-bromo-6-methyl-3-(oxan-4-ylmethyl)pyrimidin-4-one

C11H15BrN2O2 — CID 66310247

IUPAC5-bromo-6-methyl-3-(oxan-4-ylmethyl)pyrimidin-4-one
SMILESCc1ncn(CC2CCOCC2)c(=O)c1Br
InChIInChI=1S/C11H15BrN2O2/c1-8-10(12)11(15)14(7-13-8)6-9-2-4-16-5-3-9/h7,9H,2-6H2,1H3
InChIKeyRROOTGLSFVNKJY-UHFFFAOYSA-N
MW287.16 g/mol
LogP1.74
Rot. Bonds2

About 5-bromo-6-methyl-3-(oxan-4-ylmethyl)pyrimidin-4-one

5-bromo-6-methyl-3-(oxan-4-ylmethyl)pyrimidin-4-one (PubChem CID 66310247) has the molecular formula C11H15BrN2O2 and a molecular weight of 287.16 g/mol. Its IUPAC name is 5-bromo-6-methyl-3-(oxan-4-ylmethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-methyl-3-(oxan-4-ylmethyl)pyrimidin-4-one
PubChem CID66310247
Molecular FormulaC11H15BrN2O2
Molecular Weight287.16 g/mol
Exact Mass286.03
IUPAC Name5-bromo-6-methyl-3-(oxan-4-ylmethyl)pyrimidin-4-one
SMILESCc1ncn(CC2CCOCC2)c(=O)c1Br
InChIInChI=1S/C11H15BrN2O2/c1-8-10(12)11(15)14(7-13-8)6-9-2-4-16-5-3-9/h7,9H,2-6H2,1H3
InChIKeyRROOTGLSFVNKJY-UHFFFAOYSA-N
XLogP1.74
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 ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methyl-3-(oxan-4-ylmethyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-6-methyl-3-(oxan-4-ylmethyl)pyrimidin-4-one (CID 66310247) is 5-bromo-6-methyl-3-(oxan-4-ylmethyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-methyl-3-(oxan-4-ylmethyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-methyl-3-(oxan-4-ylmethyl)pyrimidin-4-one is Cc1ncn(CC2CCOCC2)c(=O)c1Br.
What is the InChIKey of 5-bromo-6-methyl-3-(oxan-4-ylmethyl)pyrimidin-4-one?
The InChIKey is RROOTGLSFVNKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O2/c1-8-10(12)11(15)14(7-13-8)6-9-2-4-16-5-3-9/h7,9H,2-6H2,1H3.
What are the key properties of 5-bromo-6-methyl-3-(oxan-4-ylmethyl)pyrimidin-4-one?
5-bromo-6-methyl-3-(oxan-4-ylmethyl)pyrimidin-4-one has a molecular weight of 287.16 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methyl-3-(oxan-4-ylmethyl)pyrimidin-4-one is sourced from PubChem (CID 66310247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).