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

C11H14ClF3N4O — CID 136974113

IUPAC5-chloro-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2CCN(CC(F)(F)F)C2)c1Cl
InChIInChI=1S/C11H14ClF3N4O/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)
InChIKeyOTVKPFYFGZMFLW-UHFFFAOYSA-N
MW310.71 g/mol
LogP1.72
Rot. Bonds4

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

5-chloro-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one (PubChem CID 136974113) has the molecular formula C11H14ClF3N4O and a molecular weight of 310.71 g/mol. Its IUPAC name is 5-chloro-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one
PubChem CID136974113
Molecular FormulaC11H14ClF3N4O
Molecular Weight310.71 g/mol
Exact Mass310.08
IUPAC Name5-chloro-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2CCN(CC(F)(F)F)C2)c1Cl
InChIInChI=1S/C11H14ClF3N4O/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)
InChIKeyOTVKPFYFGZMFLW-UHFFFAOYSA-N
XLogP1.72
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.71
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-chloro-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
5-bromo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one
CID 136956172
4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one
CID 136956173
5-amino-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one
CID 136974112
5-chloro-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one
CID 136976590
4-(3-amino-4-methylpyrrolidin-1-yl)-5-chloro-1H-pyrimidin-6-one
CID 136677205
4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-chloro-1H-pyrimidin-6-one
CID 136730852
1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 136794217
4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one
CID 136794226
5-chloro-4-[3-methyl-3-(methylaminomethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136876803
4-[3-(2-aminoethyl)pyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one
CID 136929470
5-chloro-4-[(1-ethylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one
CID 136974109

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one (CID 136974113) is 5-chloro-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-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)c1Cl.
What is the InChIKey of 5-chloro-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one?
The InChIKey is OTVKPFYFGZMFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClF3N4O/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-chloro-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one?
5-chloro-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one has a molecular weight of 310.71 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136974113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).