5-bromo-3-(2-methylpropyl)-6-(oxan-4-yl)pyrimidin-4-one

C13H19BrN2O2 — CID 165470586

IUPAC5-bromo-3-(2-methylpropyl)-6-(oxan-4-yl)pyrimidin-4-one
SMILESCC(C)Cn1cnc(C2CCOCC2)c(Br)c1=O
InChIInChI=1S/C13H19BrN2O2/c1-9(2)7-16-8-15-12(11(14)13(16)17)10-3-5-18-6-4-10/h8-10H,3-7H2,1-2H3
InChIKeyVOZNASBNFMEPRY-UHFFFAOYSA-N
MW315.21 g/mol
LogP2.56
Rot. Bonds3

About 5-bromo-3-(2-methylpropyl)-6-(oxan-4-yl)pyrimidin-4-one

5-bromo-3-(2-methylpropyl)-6-(oxan-4-yl)pyrimidin-4-one (PubChem CID 165470586) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 5-bromo-3-(2-methylpropyl)-6-(oxan-4-yl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-(2-methylpropyl)-6-(oxan-4-yl)pyrimidin-4-one
PubChem CID165470586
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name5-bromo-3-(2-methylpropyl)-6-(oxan-4-yl)pyrimidin-4-one
SMILESCC(C)Cn1cnc(C2CCOCC2)c(Br)c1=O
InChIInChI=1S/C13H19BrN2O2/c1-9(2)7-16-8-15-12(11(14)13(16)17)10-3-5-18-6-4-10/h8-10H,3-7H2,1-2H3
InChIKeyVOZNASBNFMEPRY-UHFFFAOYSA-N
XLogP2.56
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2-methylpropyl)-6-(oxan-4-yl)pyrimidin-4-one?
The IUPAC name of 5-bromo-3-(2-methylpropyl)-6-(oxan-4-yl)pyrimidin-4-one (CID 165470586) is 5-bromo-3-(2-methylpropyl)-6-(oxan-4-yl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-(2-methylpropyl)-6-(oxan-4-yl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-(2-methylpropyl)-6-(oxan-4-yl)pyrimidin-4-one is CC(C)Cn1cnc(C2CCOCC2)c(Br)c1=O.
What is the InChIKey of 5-bromo-3-(2-methylpropyl)-6-(oxan-4-yl)pyrimidin-4-one?
The InChIKey is VOZNASBNFMEPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-9(2)7-16-8-15-12(11(14)13(16)17)10-3-5-18-6-4-10/h8-10H,3-7H2,1-2H3.
What are the key properties of 5-bromo-3-(2-methylpropyl)-6-(oxan-4-yl)pyrimidin-4-one?
5-bromo-3-(2-methylpropyl)-6-(oxan-4-yl)pyrimidin-4-one has a molecular weight of 315.21 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2-methylpropyl)-6-(oxan-4-yl)pyrimidin-4-one is sourced from PubChem (CID 165470586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).