5-bromo-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one

C10H12BrF3N2O2 — CID 66307965

IUPAC5-bromo-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1CCCOCC(F)(F)F
InChIInChI=1S/C10H12BrF3N2O2/c1-7-15-5-8(11)9(17)16(7)3-2-4-18-6-10(12,13)14/h5H,2-4,6H2,1H3
InChIKeyFDISYTXJOVYIHB-UHFFFAOYSA-N
MW329.12 g/mol
LogP2.28
Rot. Bonds5

About 5-bromo-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one

5-bromo-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one (PubChem CID 66307965) has the molecular formula C10H12BrF3N2O2 and a molecular weight of 329.12 g/mol. Its IUPAC name is 5-bromo-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
PubChem CID66307965
Molecular FormulaC10H12BrF3N2O2
Molecular Weight329.12 g/mol
Exact Mass328.00
IUPAC Name5-bromo-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1CCCOCC(F)(F)F
InChIInChI=1S/C10H12BrF3N2O2/c1-7-15-5-8(11)9(17)16(7)3-2-4-18-6-10(12,13)14/h5H,2-4,6H2,1H3
InChIKeyFDISYTXJOVYIHB-UHFFFAOYSA-N
XLogP2.28
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.12
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one (CID 66307965) is 5-bromo-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one is Cc1ncc(Br)c(=O)n1CCCOCC(F)(F)F.
What is the InChIKey of 5-bromo-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one?
The InChIKey is FDISYTXJOVYIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrF3N2O2/c1-7-15-5-8(11)9(17)16(7)3-2-4-18-6-10(12,13)14/h5H,2-4,6H2,1H3.
What are the key properties of 5-bromo-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one?
5-bromo-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one has a molecular weight of 329.12 g/mol, XLogP of 2.28, 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-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one is sourced from PubChem (CID 66307965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).