5-bromo-3-(2,2-difluoroethyl)-6-(oxan-4-yl)pyrimidin-4-one

C11H13BrF2N2O2 — CID 165478923

IUPAC5-bromo-3-(2,2-difluoroethyl)-6-(oxan-4-yl)pyrimidin-4-one
SMILESO=c1c(Br)c(C2CCOCC2)ncn1CC(F)F
InChIInChI=1S/C11H13BrF2N2O2/c12-9-10(7-1-3-18-4-2-7)15-6-16(11(9)17)5-8(13)14/h6-8H,1-5H2
InChIKeyWJSWQALCAFSTPJ-UHFFFAOYSA-N
MW323.14 g/mol
LogP2.16
Rot. Bonds3

About 5-bromo-3-(2,2-difluoroethyl)-6-(oxan-4-yl)pyrimidin-4-one

5-bromo-3-(2,2-difluoroethyl)-6-(oxan-4-yl)pyrimidin-4-one (PubChem CID 165478923) has the molecular formula C11H13BrF2N2O2 and a molecular weight of 323.14 g/mol. Its IUPAC name is 5-bromo-3-(2,2-difluoroethyl)-6-(oxan-4-yl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-(2,2-difluoroethyl)-6-(oxan-4-yl)pyrimidin-4-one
PubChem CID165478923
Molecular FormulaC11H13BrF2N2O2
Molecular Weight323.14 g/mol
Exact Mass322.01
IUPAC Name5-bromo-3-(2,2-difluoroethyl)-6-(oxan-4-yl)pyrimidin-4-one
SMILESO=c1c(Br)c(C2CCOCC2)ncn1CC(F)F
InChIInChI=1S/C11H13BrF2N2O2/c12-9-10(7-1-3-18-4-2-7)15-6-16(11(9)17)5-8(13)14/h6-8H,1-5H2
InChIKeyWJSWQALCAFSTPJ-UHFFFAOYSA-N
XLogP2.16
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.14
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-3-(2-methylpropyl)-6-(oxan-4-yl)pyrimidin-4-one
CID 165470586
5-bromo-6-chloro-3-(oxolan-3-ylmethyl)pyrimidin-4-one
CID 114583574
2-chloro-4-[1-(2,2-difluoroethyl)-3-(oxan-4-yl)pyrazol-4-yl]oxypyridine
CID 121249435
5-bromo-6-methyl-3-[2-(oxolan-3-ylmethylamino)ethyl]pyrimidin-4-one
CID 66309421
3-bromo-2-(oxan-4-yl)pyridine
CID 130058346
3-(2,2-difluoroethyl)-7-(4-morpholin-4-ylsulfonylpiperazin-1-yl)quinazolin-4-one
CID 126897980
3-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943687
5-bromo-3-(2-cyclopropylethyl)-6-methylpyrimidin-4-one
CID 66307921
5-[[4-cyclopropyl-5-(oxolan-3-yl)imidazol-1-yl]methyl]-1,3-dimethylbenzimidazol-2-one
CID 155460686
5-bromo-2-(oxan-4-yl)pyrimidine
CID 76848543
5-[2-(5-chlorothiophen-2-yl)ethyl]-4-fluoro-3-(oxan-4-yl)-1H-pyrazole
CID 158415400
4-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-2-(oxan-4-yl)-7-oxo-N-(1,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 175568149

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2,2-difluoroethyl)-6-(oxan-4-yl)pyrimidin-4-one?
The IUPAC name of 5-bromo-3-(2,2-difluoroethyl)-6-(oxan-4-yl)pyrimidin-4-one (CID 165478923) is 5-bromo-3-(2,2-difluoroethyl)-6-(oxan-4-yl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-(2,2-difluoroethyl)-6-(oxan-4-yl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-(2,2-difluoroethyl)-6-(oxan-4-yl)pyrimidin-4-one is O=c1c(Br)c(C2CCOCC2)ncn1CC(F)F.
What is the InChIKey of 5-bromo-3-(2,2-difluoroethyl)-6-(oxan-4-yl)pyrimidin-4-one?
The InChIKey is WJSWQALCAFSTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF2N2O2/c12-9-10(7-1-3-18-4-2-7)15-6-16(11(9)17)5-8(13)14/h6-8H,1-5H2.
What are the key properties of 5-bromo-3-(2,2-difluoroethyl)-6-(oxan-4-yl)pyrimidin-4-one?
5-bromo-3-(2,2-difluoroethyl)-6-(oxan-4-yl)pyrimidin-4-one has a molecular weight of 323.14 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2,2-difluoroethyl)-6-(oxan-4-yl)pyrimidin-4-one is sourced from PubChem (CID 165478923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).