5-bromo-6-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one

C9H9BrClF3N2O2 — CID 114583364

IUPAC5-bromo-6-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
SMILESO=c1c(Br)c(Cl)ncn1CCCOCC(F)(F)F
InChIInChI=1S/C9H9BrClF3N2O2/c10-6-7(11)15-5-16(8(6)17)2-1-3-18-4-9(12,13)14/h5H,1-4H2
InChIKeyRLOVQDMXLDQUBT-UHFFFAOYSA-N
MW349.53 g/mol
LogP2.63
Rot. Bonds5

About 5-bromo-6-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one

5-bromo-6-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one (PubChem CID 114583364) has the molecular formula C9H9BrClF3N2O2 and a molecular weight of 349.53 g/mol. Its IUPAC name is 5-bromo-6-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
PubChem CID114583364
Molecular FormulaC9H9BrClF3N2O2
Molecular Weight349.53 g/mol
Exact Mass347.95
IUPAC Name5-bromo-6-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
SMILESO=c1c(Br)c(Cl)ncn1CCCOCC(F)(F)F
InChIInChI=1S/C9H9BrClF3N2O2/c10-6-7(11)15-5-16(8(6)17)2-1-3-18-4-9(12,13)14/h5H,1-4H2
InChIKeyRLOVQDMXLDQUBT-UHFFFAOYSA-N
XLogP2.63
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.53
LogP ≤ 52.63
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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Related Compounds

5-Bromo-6-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
CID 66308124
5-Bromo-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
CID 66309772
5-Bromo-6-chloro-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one
CID 106705730
5,6-Dichloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
CID 113604310
6-Chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
CID 114582069
5-Bromo-6-chloro-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 114583338
5-Bromo-6-chloro-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 114583441
5-Bromo-6-chloro-3-(2,2-difluoroethyl)pyrimidin-4-one
CID 114583505
5-Bromo-6-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
CID 114583703
5-Bromo-6-chloro-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one
CID 114583720
6-Chloro-5-iodo-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
CID 114583791
5-Bromo-6-chloro-3-[3-(2-methoxyethoxy)propyl]pyrimidin-4-one
CID 103411728

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-6-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one (CID 114583364) is 5-bromo-6-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one is O=c1c(Br)c(Cl)ncn1CCCOCC(F)(F)F.
What is the InChIKey of 5-bromo-6-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one?
The InChIKey is RLOVQDMXLDQUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClF3N2O2/c10-6-7(11)15-5-16(8(6)17)2-1-3-18-4-9(12,13)14/h5H,1-4H2.
What are the key properties of 5-bromo-6-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one?
5-bromo-6-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one has a molecular weight of 349.53 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one is sourced from PubChem (CID 114583364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).