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

C13H17BrF2N2O2 — CID 136842481

IUPAC5-bromo-4-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CCOCC(F)F)nc(C2CCCC2)c1Br
InChIInChI=1S/C13H17BrF2N2O2/c14-11-12(8-3-1-2-4-8)17-10(18-13(11)19)5-6-20-7-9(15)16/h8-9H,1-7H2,(H,17,18,19)
InChIKeyJGCQYRDIOVMTTI-UHFFFAOYSA-N
MW351.19 g/mol
LogP3.01
Rot. Bonds6

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

5-bromo-4-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one (PubChem CID 136842481) has the molecular formula C13H17BrF2N2O2 and a molecular weight of 351.19 g/mol. Its IUPAC name is 5-bromo-4-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
PubChem CID136842481
Molecular FormulaC13H17BrF2N2O2
Molecular Weight351.19 g/mol
Exact Mass350.04
IUPAC Name5-bromo-4-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CCOCC(F)F)nc(C2CCCC2)c1Br
InChIInChI=1S/C13H17BrF2N2O2/c14-11-12(8-3-1-2-4-8)17-10(18-13(11)19)5-6-20-7-9(15)16/h8-9H,1-7H2,(H,17,18,19)
InChIKeyJGCQYRDIOVMTTI-UHFFFAOYSA-N
XLogP3.01
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.19
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-4-cyclopentyl-2-[(dimethylamino)methyl]-1H-pyrimidin-6-one
CID 136964464
2-benzyl-5-bromo-4-cyclopentyl-1H-pyrimidin-6-one
CID 136729655
5-bromo-4-cyclopropyl-2-(2-methoxypropyl)-1H-pyrimidin-6-one
CID 136730223
2-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-5-iodo-1H-pyrimidin-6-one
CID 136842459
5-bromo-4-cyclopentyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-pyrimidin-6-one
CID 136729648
5-bromo-6-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-N-propylpyrimidin-4-amine
CID 103150464
5-bromo-4-cyclopentyl-2-(1-ethoxybutyl)-1H-pyrimidin-6-one
CID 136997911
3-[2-(2,2-difluoroethoxy)ethyl]-4H-1,2,4-oxadiazol-5-one
CID 136842486
3-[2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid
CID 136842490
4-cyclopentyl-2-[2-(diethylamino)ethyl]-5-iodo-1H-pyrimidin-6-one
CID 136729870
2-[2-(2,2-difluoroethoxy)ethyl]-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-benzimidazole
CID 103213726
6-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]pyrimidin-4-amine
CID 103150491

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one (CID 136842481) is 5-bromo-4-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one is O=c1[nH]c(CCOCC(F)F)nc(C2CCCC2)c1Br.
What is the InChIKey of 5-bromo-4-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The InChIKey is JGCQYRDIOVMTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF2N2O2/c14-11-12(8-3-1-2-4-8)17-10(18-13(11)19)5-6-20-7-9(15)16/h8-9H,1-7H2,(H,17,18,19).
What are the key properties of 5-bromo-4-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one?
5-bromo-4-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one has a molecular weight of 351.19 g/mol, XLogP of 3.01, 6 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-difluoroethoxy)ethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136842481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).