5-bromo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one

C11H14BrF3N4O — CID 136956172

IUPAC5-bromo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2CCN(CC(F)(F)F)C2)c1Br
InChIInChI=1S/C11H14BrF3N4O/c12-8-9(17-6-18-10(8)20)16-3-7-1-2-19(4-7)5-11(13,14)15/h6-7H,1-5H2,(H2,16,17,18,20)
InChIKeyICNKQNWHXLWHBS-UHFFFAOYSA-N
MW355.16 g/mol
LogP1.83
Rot. Bonds4

About 5-bromo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one

5-bromo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one (PubChem CID 136956172) has the molecular formula C11H14BrF3N4O and a molecular weight of 355.16 g/mol. Its IUPAC name is 5-bromo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one
PubChem CID136956172
Molecular FormulaC11H14BrF3N4O
Molecular Weight355.16 g/mol
Exact Mass354.03
IUPAC Name5-bromo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2CCN(CC(F)(F)F)C2)c1Br
InChIInChI=1S/C11H14BrF3N4O/c12-8-9(17-6-18-10(8)20)16-3-7-1-2-19(4-7)5-11(13,14)15/h6-7H,1-5H2,(H2,16,17,18,20)
InChIKeyICNKQNWHXLWHBS-UHFFFAOYSA-N
XLogP1.83
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.16
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-bromo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one with MolForge

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Related Compounds

5-iodo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one
CID 136956170
4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one
CID 136956173
5-bromo-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one
CID 136957050
5-amino-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one
CID 136974112
5-chloro-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one
CID 136974113
5-bromo-4-(3,3-difluoropyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 137267845
4-(3-amino-4-methylpyrrolidin-1-yl)-5-bromo-1H-pyrimidin-6-one
CID 136677206
4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-bromo-1H-pyrimidin-6-one
CID 136730853
1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 136794216
4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-bromo-1H-pyrimidin-6-one
CID 136794228
4-[3-(2-aminoethyl)pyrrolidin-1-yl]-5-bromo-1H-pyrimidin-6-one
CID 136929463
5-bromo-4-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one
CID 136956155

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one (CID 136956172) is 5-bromo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one is O=c1[nH]cnc(NCC2CCN(CC(F)(F)F)C2)c1Br.
What is the InChIKey of 5-bromo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one?
The InChIKey is ICNKQNWHXLWHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF3N4O/c12-8-9(17-6-18-10(8)20)16-3-7-1-2-19(4-7)5-11(13,14)15/h6-7H,1-5H2,(H2,16,17,18,20).
What are the key properties of 5-bromo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one?
5-bromo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one has a molecular weight of 355.16 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136956172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).