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

C11H15F3N4O — CID 136956173

IUPAC4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one
SMILESO=c1cc(NCC2CCN(CC(F)(F)F)C2)nc[nH]1
InChIInChI=1S/C11H15F3N4O/c12-11(13,14)6-18-2-1-8(5-18)4-15-9-3-10(19)17-7-16-9/h3,7-8H,1-2,4-6H2,(H2,15,16,17,19)
InChIKeyBVHZXHDLTHADJP-UHFFFAOYSA-N
MW276.26 g/mol
LogP1.07
Rot. Bonds4

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

4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one (PubChem CID 136956173) has the molecular formula C11H15F3N4O and a molecular weight of 276.26 g/mol. Its IUPAC name is 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one
PubChem CID136956173
Molecular FormulaC11H15F3N4O
Molecular Weight276.26 g/mol
Exact Mass276.12
IUPAC Name4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one
SMILESO=c1cc(NCC2CCN(CC(F)(F)F)C2)nc[nH]1
InChIInChI=1S/C11H15F3N4O/c12-11(13,14)6-18-2-1-8(5-18)4-15-9-3-10(19)17-7-16-9/h3,7-8H,1-2,4-6H2,(H2,15,16,17,19)
InChIKeyBVHZXHDLTHADJP-UHFFFAOYSA-N
XLogP1.07
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,4-dimethylpyrrolidin-1-yl)-5-fluoro-1H-pyrimidin-6-one
CID 136454964
2-methyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136951448
5-amino-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136951449
5-iodo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one
CID 136956170
2-methyl-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one
CID 136956171
5-bromo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one
CID 136956172
2-ethyl-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one
CID 136974111
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
6-(3,3-Difluoropyrrolidin-1-yl)pyrimidin-4(3H)-one
CID 137272890
6-[3-(Difluoromethyl)pyrrolidin-1-yl]-3-methylpyrimidin-4-one
CID 177802385
4-(3,4-dimethylpyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136454963

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one (CID 136956173) is 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one is O=c1cc(NCC2CCN(CC(F)(F)F)C2)nc[nH]1.
What is the InChIKey of 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one?
The InChIKey is BVHZXHDLTHADJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O/c12-11(13,14)6-18-2-1-8(5-18)4-15-9-3-10(19)17-7-16-9/h3,7-8H,1-2,4-6H2,(H2,15,16,17,19).
What are the key properties of 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one?
4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one has a molecular weight of 276.26 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136956173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).