5-bromo-4-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one

C12H14BrF3N2O — CID 136729709

IUPAC5-bromo-4-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CCC(F)(F)F)nc(C2CCCC2)c1Br
InChIInChI=1S/C12H14BrF3N2O/c13-9-10(7-3-1-2-4-7)17-8(18-11(9)19)5-6-12(14,15)16/h7H,1-6H2,(H,17,18,19)
InChIKeyDCAFPDOEGBGHRY-UHFFFAOYSA-N
MW339.16 g/mol
LogP3.68
Rot. Bonds3

About 5-bromo-4-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one

5-bromo-4-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one (PubChem CID 136729709) has the molecular formula C12H14BrF3N2O and a molecular weight of 339.16 g/mol. Its IUPAC name is 5-bromo-4-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
PubChem CID136729709
Molecular FormulaC12H14BrF3N2O
Molecular Weight339.16 g/mol
Exact Mass338.02
IUPAC Name5-bromo-4-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CCC(F)(F)F)nc(C2CCCC2)c1Br
InChIInChI=1S/C12H14BrF3N2O/c13-9-10(7-3-1-2-4-7)17-8(18-11(9)19)5-6-12(14,15)16/h7H,1-6H2,(H,17,18,19)
InChIKeyDCAFPDOEGBGHRY-UHFFFAOYSA-N
XLogP3.68
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.16
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-4-propyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136225003
5-bromo-4-cyclopropyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136225276
5-bromo-4-propan-2-yl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136257094
5-bromo-4-propyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136288744
5-bromo-4-propan-2-yl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136288757
5-bromo-4-cyclopropyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136288773
5-bromo-4-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136298546
5-bromo-4-(2-methylpropyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136299009
4-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136729542
5-bromo-4-cyclopentyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136729659
4-cyclopentyl-5-iodo-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136729816
4-cyclopentyl-5-iodo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136729866

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one (CID 136729709) is 5-bromo-4-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one is O=c1[nH]c(CCC(F)(F)F)nc(C2CCCC2)c1Br.
What is the InChIKey of 5-bromo-4-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one?
The InChIKey is DCAFPDOEGBGHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3N2O/c13-9-10(7-3-1-2-4-7)17-8(18-11(9)19)5-6-12(14,15)16/h7H,1-6H2,(H,17,18,19).
What are the key properties of 5-bromo-4-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one?
5-bromo-4-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one has a molecular weight of 339.16 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136729709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).