5-bromo-4-cyclopentyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one

C12H14BrF3N2O2 — CID 136890463

IUPAC5-bromo-4-cyclopentyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(COCC(F)(F)F)nc(C2CCCC2)c1Br
InChIInChI=1S/C12H14BrF3N2O2/c13-9-10(7-3-1-2-4-7)17-8(18-11(9)19)5-20-6-12(14,15)16/h7H,1-6H2,(H,17,18,19)
InChIKeyNDQHNSFPSOKCLI-UHFFFAOYSA-N
MW355.15 g/mol
LogP3.27
Rot. Bonds4

About 5-bromo-4-cyclopentyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one

5-bromo-4-cyclopentyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one (PubChem CID 136890463) has the molecular formula C12H14BrF3N2O2 and a molecular weight of 355.15 g/mol. Its IUPAC name is 5-bromo-4-cyclopentyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-cyclopentyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
PubChem CID136890463
Molecular FormulaC12H14BrF3N2O2
Molecular Weight355.15 g/mol
Exact Mass354.02
IUPAC Name5-bromo-4-cyclopentyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(COCC(F)(F)F)nc(C2CCCC2)c1Br
InChIInChI=1S/C12H14BrF3N2O2/c13-9-10(7-3-1-2-4-7)17-8(18-11(9)19)5-20-6-12(14,15)16/h7H,1-6H2,(H,17,18,19)
InChIKeyNDQHNSFPSOKCLI-UHFFFAOYSA-N
XLogP3.27
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.15
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-4-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842481
5-bromo-4-cyclopentyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842482
5-bromo-4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890432
5-bromo-4-propyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890433
5-bromo-4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890444
5-bromo-4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890445
5-bromo-4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890451
5-bromo-4-cyclopropyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890452
5-bromo-4-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890454
5-bromo-4-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890455

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-cyclopentyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-cyclopentyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one (CID 136890463) is 5-bromo-4-cyclopentyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-cyclopentyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-cyclopentyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one is O=c1[nH]c(COCC(F)(F)F)nc(C2CCCC2)c1Br.
What is the InChIKey of 5-bromo-4-cyclopentyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is NDQHNSFPSOKCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3N2O2/c13-9-10(7-3-1-2-4-7)17-8(18-11(9)19)5-20-6-12(14,15)16/h7H,1-6H2,(H,17,18,19).
What are the key properties of 5-bromo-4-cyclopentyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
5-bromo-4-cyclopentyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 355.15 g/mol, XLogP of 3.27, 4 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-trifluoroethoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136890463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).