6-[4-(dimethylamino)pyridin-1-ium-1-yl]-1,3-dimethylpyrimidine-2,4-dione;trifluoromethanesulfonate

C14H17F3N4O5S — CID 10549502

IUPAC6-[4-(dimethylamino)pyridin-1-ium-1-yl]-1,3-dimethylpyrimidine-2,4-dione;trifluoromethanesulfonate
SMILESCN(C)c1cc[n+](-c2cc(=O)n(C)c(=O)n2C)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H17N4O2.CHF3O3S/c1-14(2)10-5-7-17(8-6-10)11-9-12(18)16(4)13(19)15(11)3;2-1(3,4)8(5,6)7/h5-9H,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyXHTXAGSDEKUUNG-UHFFFAOYSA-M
MW410.37 g/mol
LogP-0.52
Rot. Bonds2

About 6-[4-(dimethylamino)pyridin-1-ium-1-yl]-1,3-dimethylpyrimidine-2,4-dione;trifluoromethanesulfonate

6-[4-(dimethylamino)pyridin-1-ium-1-yl]-1,3-dimethylpyrimidine-2,4-dione;trifluoromethanesulfonate (PubChem CID 10549502) has the molecular formula C14H17F3N4O5S and a molecular weight of 410.37 g/mol. Its IUPAC name is 6-[4-(dimethylamino)pyridin-1-ium-1-yl]-1,3-dimethylpyrimidine-2,4-dione;trifluoromethanesulfonate.

Molecular Properties

Compound Name6-[4-(dimethylamino)pyridin-1-ium-1-yl]-1,3-dimethylpyrimidine-2,4-dione;trifluoromethanesulfonate
PubChem CID10549502
Molecular FormulaC14H17F3N4O5S
Molecular Weight410.37 g/mol
Exact Mass410.09
IUPAC Name6-[4-(dimethylamino)pyridin-1-ium-1-yl]-1,3-dimethylpyrimidine-2,4-dione;trifluoromethanesulfonate
SMILESCN(C)c1cc[n+](-c2cc(=O)n(C)c(=O)n2C)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H17N4O2.CHF3O3S/c1-14(2)10-5-7-17(8-6-10)11-9-12(18)16(4)13(19)15(11)3;2-1(3,4)8(5,6)7/h5-9H,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyXHTXAGSDEKUUNG-UHFFFAOYSA-M
XLogP-0.52
TPSA108.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.37
LogP ≤ 5-0.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(dimethylamino)pyridin-1-ium-1-yl]-1,3-dimethylpyrimidine-2,4-dione;trifluoromethanesulfonate?
The IUPAC name of 6-[4-(dimethylamino)pyridin-1-ium-1-yl]-1,3-dimethylpyrimidine-2,4-dione;trifluoromethanesulfonate (CID 10549502) is 6-[4-(dimethylamino)pyridin-1-ium-1-yl]-1,3-dimethylpyrimidine-2,4-dione;trifluoromethanesulfonate.
What is the SMILES notation for 6-[4-(dimethylamino)pyridin-1-ium-1-yl]-1,3-dimethylpyrimidine-2,4-dione;trifluoromethanesulfonate?
The canonical SMILES for 6-[4-(dimethylamino)pyridin-1-ium-1-yl]-1,3-dimethylpyrimidine-2,4-dione;trifluoromethanesulfonate is CN(C)c1cc[n+](-c2cc(=O)n(C)c(=O)n2C)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 6-[4-(dimethylamino)pyridin-1-ium-1-yl]-1,3-dimethylpyrimidine-2,4-dione;trifluoromethanesulfonate?
The InChIKey is XHTXAGSDEKUUNG-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H17N4O2.CHF3O3S/c1-14(2)10-5-7-17(8-6-10)11-9-12(18)16(4)13(19)15(11)3;2-1(3,4)8(5,6)7/h5-9H,1-4H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 6-[4-(dimethylamino)pyridin-1-ium-1-yl]-1,3-dimethylpyrimidine-2,4-dione;trifluoromethanesulfonate?
6-[4-(dimethylamino)pyridin-1-ium-1-yl]-1,3-dimethylpyrimidine-2,4-dione;trifluoromethanesulfonate has a molecular weight of 410.37 g/mol, XLogP of -0.52, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(dimethylamino)pyridin-1-ium-1-yl]-1,3-dimethylpyrimidine-2,4-dione;trifluoromethanesulfonate is sourced from PubChem (CID 10549502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).