2-[4-(2-cyanopyrimidin-4-yl)pyridin-1-ium-1-yl]ethanesulfonic acid;methyl 2,2,2-trifluoroacetate

C15H14F3N4O5S+ — CID 154673524

IUPAC2-[4-(2-cyanopyrimidin-4-yl)pyridin-1-ium-1-yl]ethanesulfonic acid;methyl 2,2,2-trifluoroacetate
SMILESCOC(=O)C(F)(F)F.N#Cc1nccc(-c2cc[n+](CCS(=O)(=O)O)cc2)n1
InChIInChI=1S/C12H10N4O3S.C3H3F3O2/c13-9-12-14-4-1-11(15-12)10-2-5-16(6-3-10)7-8-20(17,18)19;1-8-2(7)3(4,5)6/h1-6H,7-8H2;1H3/p+1
InChIKeyZFLVZLZFTDQKHW-UHFFFAOYSA-O
MW419.36 g/mol
LogP0.91
Rot. Bonds4

About 2-[4-(2-cyanopyrimidin-4-yl)pyridin-1-ium-1-yl]ethanesulfonic acid;methyl 2,2,2-trifluoroacetate

2-[4-(2-cyanopyrimidin-4-yl)pyridin-1-ium-1-yl]ethanesulfonic acid;methyl 2,2,2-trifluoroacetate (PubChem CID 154673524) has the molecular formula C15H14F3N4O5S+ and a molecular weight of 419.36 g/mol. Its IUPAC name is 2-[4-(2-cyanopyrimidin-4-yl)pyridin-1-ium-1-yl]ethanesulfonic acid;methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-[4-(2-cyanopyrimidin-4-yl)pyridin-1-ium-1-yl]ethanesulfonic acid;methyl 2,2,2-trifluoroacetate
PubChem CID154673524
Molecular FormulaC15H14F3N4O5S+
Molecular Weight419.36 g/mol
Exact Mass419.06
IUPAC Name2-[4-(2-cyanopyrimidin-4-yl)pyridin-1-ium-1-yl]ethanesulfonic acid;methyl 2,2,2-trifluoroacetate
SMILESCOC(=O)C(F)(F)F.N#Cc1nccc(-c2cc[n+](CCS(=O)(=O)O)cc2)n1
InChIInChI=1S/C12H10N4O3S.C3H3F3O2/c13-9-12-14-4-1-11(15-12)10-2-5-16(6-3-10)7-8-20(17,18)19;1-8-2(7)3(4,5)6/h1-6H,7-8H2;1H3/p+1
InChIKeyZFLVZLZFTDQKHW-UHFFFAOYSA-O
XLogP0.91
TPSA134.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-(2-cyanopyrimidin-4-yl)pyridin-1-ium-1-yl]ethanesulfonic acid;methyl 2,2,2-trifluoroacetate with MolForge

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Launch Full Analysis

Related Compounds

4-Methyl-7-pyridin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 118742647
7-Cyclopropylsulfonyl-4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 118742738
4-ethylsulfonyl-8-methyl-1-(pyridin-4-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 118746796
8-methyl-4-methylsulfonyl-1-(pyridin-4-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 118746800
4-ethylsulfonyl-8-methyl-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 118746803
N-ethyl-N-methyl-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;tris(2,2,2-trifluoroacetic acid)
CID 118747242
Ethyl 2-[4-[3-(trifluoromethyl)pyridin-2-yl]pyrimidin-2-yl]sulfanylacetate
CID 58904930
1-[3-[[[2-Chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
CID 91321129
Methyl {[5-(3-methyl-5-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}phenyl)pyridin-2-yl]sulfamoyl}acetate
CID 131735892
2-(3-Fluoro-4-pyrimidin-4-ylpyridin-1-ium-1-yl)ethanesulfonate
CID 154673522
[4-[2-(Trifluoromethyl)pyrimidin-4-yl]pyridin-1-ium-1-yl]methanesulfonate
CID 154673543
2-Fluoro-2-(4-pyrimidin-4-ylpyridin-1-ium-1-yl)acetic acid;methyl 2,2,2-trifluoroacetate
CID 154673560

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-cyanopyrimidin-4-yl)pyridin-1-ium-1-yl]ethanesulfonic acid;methyl 2,2,2-trifluoroacetate?
The IUPAC name of 2-[4-(2-cyanopyrimidin-4-yl)pyridin-1-ium-1-yl]ethanesulfonic acid;methyl 2,2,2-trifluoroacetate (CID 154673524) is 2-[4-(2-cyanopyrimidin-4-yl)pyridin-1-ium-1-yl]ethanesulfonic acid;methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 2-[4-(2-cyanopyrimidin-4-yl)pyridin-1-ium-1-yl]ethanesulfonic acid;methyl 2,2,2-trifluoroacetate?
The canonical SMILES for 2-[4-(2-cyanopyrimidin-4-yl)pyridin-1-ium-1-yl]ethanesulfonic acid;methyl 2,2,2-trifluoroacetate is COC(=O)C(F)(F)F.N#Cc1nccc(-c2cc[n+](CCS(=O)(=O)O)cc2)n1.
What is the InChIKey of 2-[4-(2-cyanopyrimidin-4-yl)pyridin-1-ium-1-yl]ethanesulfonic acid;methyl 2,2,2-trifluoroacetate?
The InChIKey is ZFLVZLZFTDQKHW-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H10N4O3S.C3H3F3O2/c13-9-12-14-4-1-11(15-12)10-2-5-16(6-3-10)7-8-20(17,18)19;1-8-2(7)3(4,5)6/h1-6H,7-8H2;1H3/p+1.
What are the key properties of 2-[4-(2-cyanopyrimidin-4-yl)pyridin-1-ium-1-yl]ethanesulfonic acid;methyl 2,2,2-trifluoroacetate?
2-[4-(2-cyanopyrimidin-4-yl)pyridin-1-ium-1-yl]ethanesulfonic acid;methyl 2,2,2-trifluoroacetate has a molecular weight of 419.36 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-cyanopyrimidin-4-yl)pyridin-1-ium-1-yl]ethanesulfonic acid;methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 154673524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).