5-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid

C22H22F3N3O5S — CID 46142843

IUPAC5-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid
SMILESCOc1ccc(CCN(C)c2cc(C(F)(F)F)nc(SCc3ccc(C(=O)O)o3)n2)cc1OC
InChIInChI=1S/C22H22F3N3O5S/c1-28(9-8-13-4-6-15(31-2)17(10-13)32-3)19-11-18(22(23,24)25)26-21(27-19)34-12-14-5-7-16(33-14)20(29)30/h4-7,10-11H,8-9,12H2,1-3H3,(H,29,30)
InChIKeyHXDGTQLFJPCRSE-UHFFFAOYSA-N
MW497.50 g/mol
LogP4.78
Rot. Bonds10

About 5-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid

5-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid (PubChem CID 46142843) has the molecular formula C22H22F3N3O5S and a molecular weight of 497.50 g/mol. Its IUPAC name is 5-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid
PubChem CID46142843
Molecular FormulaC22H22F3N3O5S
Molecular Weight497.50 g/mol
Exact Mass497.12
IUPAC Name5-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid
SMILESCOc1ccc(CCN(C)c2cc(C(F)(F)F)nc(SCc3ccc(C(=O)O)o3)n2)cc1OC
InChIInChI=1S/C22H22F3N3O5S/c1-28(9-8-13-4-6-15(31-2)17(10-13)32-3)19-11-18(22(23,24)25)26-21(27-19)34-12-14-5-7-16(33-14)20(29)30/h4-7,10-11H,8-9,12H2,1-3H3,(H,29,30)
InChIKeyHXDGTQLFJPCRSE-UHFFFAOYSA-N
XLogP4.78
TPSA97.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid (CID 46142843) is 5-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid is COc1ccc(CCN(C)c2cc(C(F)(F)F)nc(SCc3ccc(C(=O)O)o3)n2)cc1OC.
What is the InChIKey of 5-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid?
The InChIKey is HXDGTQLFJPCRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O5S/c1-28(9-8-13-4-6-15(31-2)17(10-13)32-3)19-11-18(22(23,24)25)26-21(27-19)34-12-14-5-7-16(33-14)20(29)30/h4-7,10-11H,8-9,12H2,1-3H3,(H,29,30).
What are the key properties of 5-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid?
5-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid has a molecular weight of 497.50 g/mol, XLogP of 4.78, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 46142843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).