5-bromo-4-cyclopentyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one

C13H16BrF3N2O2 — CID 136842482

IUPAC5-bromo-4-cyclopentyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CCOCC(F)(F)F)nc(C2CCCC2)c1Br
InChIInChI=1S/C13H16BrF3N2O2/c14-10-11(8-3-1-2-4-8)18-9(19-12(10)20)5-6-21-7-13(15,16)17/h8H,1-7H2,(H,18,19,20)
InChIKeyVKUZSOMAHBEGOQ-UHFFFAOYSA-N
MW369.18 g/mol
LogP3.31
Rot. Bonds5

About 5-bromo-4-cyclopentyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one

5-bromo-4-cyclopentyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one (PubChem CID 136842482) has the molecular formula C13H16BrF3N2O2 and a molecular weight of 369.18 g/mol. Its IUPAC name is 5-bromo-4-cyclopentyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-cyclopentyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
PubChem CID136842482
Molecular FormulaC13H16BrF3N2O2
Molecular Weight369.18 g/mol
Exact Mass368.03
IUPAC Name5-bromo-4-cyclopentyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CCOCC(F)(F)F)nc(C2CCCC2)c1Br
InChIInChI=1S/C13H16BrF3N2O2/c14-10-11(8-3-1-2-4-8)18-9(19-12(10)20)5-6-21-7-13(15,16)17/h8H,1-7H2,(H,18,19,20)
InChIKeyVKUZSOMAHBEGOQ-UHFFFAOYSA-N
XLogP3.31
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.18
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-bromo-4-cyclopentyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-4-cyclopentyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136729659
5-bromo-4-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136729709
5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1H-pyrimidin-6-one
CID 136842451
5-bromo-4-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842452
5-bromo-4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842461
5-bromo-4-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842467
5-bromo-4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842468
5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1H-pyrimidin-6-one
CID 136842471
5-bromo-4-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842472
4-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842479
4-cyclopentyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842480
5-bromo-4-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842481

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-cyclopentyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-cyclopentyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one (CID 136842482) is 5-bromo-4-cyclopentyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-cyclopentyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-cyclopentyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one is O=c1[nH]c(CCOCC(F)(F)F)nc(C2CCCC2)c1Br.
What is the InChIKey of 5-bromo-4-cyclopentyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The InChIKey is VKUZSOMAHBEGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF3N2O2/c14-10-11(8-3-1-2-4-8)18-9(19-12(10)20)5-6-21-7-13(15,16)17/h8H,1-7H2,(H,18,19,20).
What are the key properties of 5-bromo-4-cyclopentyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
5-bromo-4-cyclopentyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one has a molecular weight of 369.18 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-cyclopentyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136842482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).