5-(bromomethyl)-3-ethyl-2-methoxy-6-(trifluoromethyl)pyrimidin-4-one

C9H10BrF3N2O2 — CID 68991650

IUPAC5-(bromomethyl)-3-ethyl-2-methoxy-6-(trifluoromethyl)pyrimidin-4-one
SMILESCCn1c(OC)nc(C(F)(F)F)c(CBr)c1=O
InChIInChI=1S/C9H10BrF3N2O2/c1-3-15-7(16)5(4-10)6(9(11,12)13)14-8(15)17-2/h3-4H2,1-2H3
InChIKeyFMZKOPVAHFQCMQ-UHFFFAOYSA-N
MW315.09 g/mol
LogP2.19
Rot. Bonds3

About 5-(bromomethyl)-3-ethyl-2-methoxy-6-(trifluoromethyl)pyrimidin-4-one

5-(bromomethyl)-3-ethyl-2-methoxy-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 68991650) has the molecular formula C9H10BrF3N2O2 and a molecular weight of 315.09 g/mol. Its IUPAC name is 5-(bromomethyl)-3-ethyl-2-methoxy-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-(bromomethyl)-3-ethyl-2-methoxy-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID68991650
Molecular FormulaC9H10BrF3N2O2
Molecular Weight315.09 g/mol
Exact Mass313.99
IUPAC Name5-(bromomethyl)-3-ethyl-2-methoxy-6-(trifluoromethyl)pyrimidin-4-one
SMILESCCn1c(OC)nc(C(F)(F)F)c(CBr)c1=O
InChIInChI=1S/C9H10BrF3N2O2/c1-3-15-7(16)5(4-10)6(9(11,12)13)14-8(15)17-2/h3-4H2,1-2H3
InChIKeyFMZKOPVAHFQCMQ-UHFFFAOYSA-N
XLogP2.19
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.09
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-3-ethyl-2-methoxy-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 5-(bromomethyl)-3-ethyl-2-methoxy-6-(trifluoromethyl)pyrimidin-4-one (CID 68991650) is 5-(bromomethyl)-3-ethyl-2-methoxy-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 5-(bromomethyl)-3-ethyl-2-methoxy-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 5-(bromomethyl)-3-ethyl-2-methoxy-6-(trifluoromethyl)pyrimidin-4-one is CCn1c(OC)nc(C(F)(F)F)c(CBr)c1=O.
What is the InChIKey of 5-(bromomethyl)-3-ethyl-2-methoxy-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is FMZKOPVAHFQCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrF3N2O2/c1-3-15-7(16)5(4-10)6(9(11,12)13)14-8(15)17-2/h3-4H2,1-2H3.
What are the key properties of 5-(bromomethyl)-3-ethyl-2-methoxy-6-(trifluoromethyl)pyrimidin-4-one?
5-(bromomethyl)-3-ethyl-2-methoxy-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 315.09 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-3-ethyl-2-methoxy-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 68991650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).