5-bromo-2-methyl-3-[2-oxo-2-(4-propylphenyl)ethyl]pyrimidin-4-one

C16H17BrN2O2 — CID 66310738

IUPAC5-bromo-2-methyl-3-[2-oxo-2-(4-propylphenyl)ethyl]pyrimidin-4-one
SMILESCCCc1ccc(C(=O)Cn2c(C)ncc(Br)c2=O)cc1
InChIInChI=1S/C16H17BrN2O2/c1-3-4-12-5-7-13(8-6-12)15(20)10-19-11(2)18-9-14(17)16(19)21/h5-9H,3-4,10H2,1-2H3
InChIKeyDKOZPVHJQSDWME-UHFFFAOYSA-N
MW349.23 g/mol
LogP3.15
Rot. Bonds5

About 5-bromo-2-methyl-3-[2-oxo-2-(4-propylphenyl)ethyl]pyrimidin-4-one

5-bromo-2-methyl-3-[2-oxo-2-(4-propylphenyl)ethyl]pyrimidin-4-one (PubChem CID 66310738) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is 5-bromo-2-methyl-3-[2-oxo-2-(4-propylphenyl)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-2-methyl-3-[2-oxo-2-(4-propylphenyl)ethyl]pyrimidin-4-one
PubChem CID66310738
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Name5-bromo-2-methyl-3-[2-oxo-2-(4-propylphenyl)ethyl]pyrimidin-4-one
SMILESCCCc1ccc(C(=O)Cn2c(C)ncc(Br)c2=O)cc1
InChIInChI=1S/C16H17BrN2O2/c1-3-4-12-5-7-13(8-6-12)15(20)10-19-11(2)18-9-14(17)16(19)21/h5-9H,3-4,10H2,1-2H3
InChIKeyDKOZPVHJQSDWME-UHFFFAOYSA-N
XLogP3.15
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 53.15
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-[2-oxo-2-(4-propylphenyl)ethyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-2-methyl-3-[2-oxo-2-(4-propylphenyl)ethyl]pyrimidin-4-one (CID 66310738) is 5-bromo-2-methyl-3-[2-oxo-2-(4-propylphenyl)ethyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-2-methyl-3-[2-oxo-2-(4-propylphenyl)ethyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-2-methyl-3-[2-oxo-2-(4-propylphenyl)ethyl]pyrimidin-4-one is CCCc1ccc(C(=O)Cn2c(C)ncc(Br)c2=O)cc1.
What is the InChIKey of 5-bromo-2-methyl-3-[2-oxo-2-(4-propylphenyl)ethyl]pyrimidin-4-one?
The InChIKey is DKOZPVHJQSDWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-3-4-12-5-7-13(8-6-12)15(20)10-19-11(2)18-9-14(17)16(19)21/h5-9H,3-4,10H2,1-2H3.
What are the key properties of 5-bromo-2-methyl-3-[2-oxo-2-(4-propylphenyl)ethyl]pyrimidin-4-one?
5-bromo-2-methyl-3-[2-oxo-2-(4-propylphenyl)ethyl]pyrimidin-4-one has a molecular weight of 349.23 g/mol, XLogP of 3.15, 5 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-[2-oxo-2-(4-propylphenyl)ethyl]pyrimidin-4-one is sourced from PubChem (CID 66310738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).