5-bromo-3-[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrimidin-4-one

C10H9BrF3N3O2 — CID 97226118

IUPAC5-bromo-3-[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrimidin-4-one
SMILESO=C1[C@H](n2cncc(Br)c2=O)CCN1CC(F)(F)F
InChIInChI=1S/C10H9BrF3N3O2/c11-6-3-15-5-17(8(6)18)7-1-2-16(9(7)19)4-10(12,13)14/h3,5,7H,1-2,4H2/t7-/m1/s1
InChIKeyNMGBCPQICNWQOC-SSDOTTSWSA-N
MW340.10 g/mol
LogP1.34
Rot. Bonds2

About 5-bromo-3-[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrimidin-4-one

5-bromo-3-[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrimidin-4-one (PubChem CID 97226118) has the molecular formula C10H9BrF3N3O2 and a molecular weight of 340.10 g/mol. Its IUPAC name is 5-bromo-3-[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrimidin-4-one
PubChem CID97226118
Molecular FormulaC10H9BrF3N3O2
Molecular Weight340.10 g/mol
Exact Mass338.98
IUPAC Name5-bromo-3-[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrimidin-4-one
SMILESO=C1[C@H](n2cncc(Br)c2=O)CCN1CC(F)(F)F
InChIInChI=1S/C10H9BrF3N3O2/c11-6-3-15-5-17(8(6)18)7-1-2-16(9(7)19)4-10(12,13)14/h3,5,7H,1-2,4H2/t7-/m1/s1
InChIKeyNMGBCPQICNWQOC-SSDOTTSWSA-N
XLogP1.34
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.10
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-Bromo-3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrimidin-4-one
CID 84588378
5-bromo-3-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrimidin-4-one
CID 97226119
5-Bromo-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrimidin-4-one
CID 66309783
5-Bromo-6-chloro-3-(1-methyl-2-oxopyrrolidin-3-yl)pyrimidin-4-one
CID 114583367

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrimidin-4-one (CID 97226118) is 5-bromo-3-[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrimidin-4-one is O=C1[C@H](n2cncc(Br)c2=O)CCN1CC(F)(F)F.
What is the InChIKey of 5-bromo-3-[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrimidin-4-one?
The InChIKey is NMGBCPQICNWQOC-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H9BrF3N3O2/c11-6-3-15-5-17(8(6)18)7-1-2-16(9(7)19)4-10(12,13)14/h3,5,7H,1-2,4H2/t7-/m1/s1.
What are the key properties of 5-bromo-3-[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrimidin-4-one?
5-bromo-3-[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrimidin-4-one has a molecular weight of 340.10 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrimidin-4-one is sourced from PubChem (CID 97226118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).