5-imidazo[1,2-a]pyrimidin-2-yl-1-[(4-methoxyphenyl)methyl]-N,N-dimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium-4-sulfonamide

C19H19F3N7O3S+ — CID 175619831

IUPAC5-imidazo[1,2-a]pyrimidin-2-yl-1-[(4-methoxyphenyl)methyl]-N,N-dimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium-4-sulfonamide
SMILESCOc1ccc(Cn2nc(C(F)(F)F)[n+](S(=O)(=O)N(C)C)c2-c2cn3cccnc3n2)cc1
InChIInChI=1S/C19H19F3N7O3S/c1-26(2)33(30,31)29-16(15-12-27-10-4-9-23-18(27)24-15)28(25-17(29)19(20,21)22)11-13-5-7-14(32-3)8-6-13/h4-10,12H,11H2,1-3H3/q+1
InChIKeyBTYSDQAEXIATMN-UHFFFAOYSA-N
MW482.47 g/mol
LogP1.61
Rot. Bonds6

About 5-imidazo[1,2-a]pyrimidin-2-yl-1-[(4-methoxyphenyl)methyl]-N,N-dimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium-4-sulfonamide

5-imidazo[1,2-a]pyrimidin-2-yl-1-[(4-methoxyphenyl)methyl]-N,N-dimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium-4-sulfonamide (PubChem CID 175619831) has the molecular formula C19H19F3N7O3S+ and a molecular weight of 482.47 g/mol. Its IUPAC name is 5-imidazo[1,2-a]pyrimidin-2-yl-1-[(4-methoxyphenyl)methyl]-N,N-dimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium-4-sulfonamide.

Molecular Properties

Compound Name5-imidazo[1,2-a]pyrimidin-2-yl-1-[(4-methoxyphenyl)methyl]-N,N-dimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium-4-sulfonamide
PubChem CID175619831
Molecular FormulaC19H19F3N7O3S+
Molecular Weight482.47 g/mol
Exact Mass482.12
IUPAC Name5-imidazo[1,2-a]pyrimidin-2-yl-1-[(4-methoxyphenyl)methyl]-N,N-dimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium-4-sulfonamide
SMILESCOc1ccc(Cn2nc(C(F)(F)F)[n+](S(=O)(=O)N(C)C)c2-c2cn3cccnc3n2)cc1
InChIInChI=1S/C19H19F3N7O3S/c1-26(2)33(30,31)29-16(15-12-27-10-4-9-23-18(27)24-15)28(25-17(29)19(20,21)22)11-13-5-7-14(32-3)8-6-13/h4-10,12H,11H2,1-3H3/q+1
InChIKeyBTYSDQAEXIATMN-UHFFFAOYSA-N
XLogP1.61
TPSA98.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.47
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-imidazo[1,2-a]pyrimidin-2-yl-1-[(4-methoxyphenyl)methyl]-N,N-dimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium-4-sulfonamide?
The IUPAC name of 5-imidazo[1,2-a]pyrimidin-2-yl-1-[(4-methoxyphenyl)methyl]-N,N-dimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium-4-sulfonamide (CID 175619831) is 5-imidazo[1,2-a]pyrimidin-2-yl-1-[(4-methoxyphenyl)methyl]-N,N-dimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium-4-sulfonamide.
What is the SMILES notation for 5-imidazo[1,2-a]pyrimidin-2-yl-1-[(4-methoxyphenyl)methyl]-N,N-dimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium-4-sulfonamide?
The canonical SMILES for 5-imidazo[1,2-a]pyrimidin-2-yl-1-[(4-methoxyphenyl)methyl]-N,N-dimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium-4-sulfonamide is COc1ccc(Cn2nc(C(F)(F)F)[n+](S(=O)(=O)N(C)C)c2-c2cn3cccnc3n2)cc1.
What is the InChIKey of 5-imidazo[1,2-a]pyrimidin-2-yl-1-[(4-methoxyphenyl)methyl]-N,N-dimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium-4-sulfonamide?
The InChIKey is BTYSDQAEXIATMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N7O3S/c1-26(2)33(30,31)29-16(15-12-27-10-4-9-23-18(27)24-15)28(25-17(29)19(20,21)22)11-13-5-7-14(32-3)8-6-13/h4-10,12H,11H2,1-3H3/q+1.
What are the key properties of 5-imidazo[1,2-a]pyrimidin-2-yl-1-[(4-methoxyphenyl)methyl]-N,N-dimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium-4-sulfonamide?
5-imidazo[1,2-a]pyrimidin-2-yl-1-[(4-methoxyphenyl)methyl]-N,N-dimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium-4-sulfonamide has a molecular weight of 482.47 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imidazo[1,2-a]pyrimidin-2-yl-1-[(4-methoxyphenyl)methyl]-N,N-dimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium-4-sulfonamide is sourced from PubChem (CID 175619831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).