5-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide

C26H32F3N5O4S — CID 46143820

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

5-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide (PubChem CID 46143820) has the molecular formula C26H32F3N5O4S and a molecular weight of 567.63 g/mol. Its IUPAC name is 5-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide
• PubChem CID: 46143820
• Molecular Formula: C26H32F3N5O4S
• Molecular Weight: 567.63 g/mol
• Exact Mass: 567.21
• IUPAC Name: 5-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide
• SMILES: COc1ccc(CCN(C)c2cc(C(F)(F)F)nc(SCc3ccc(C(=O)NCCN(C)C)o3)n2)cc1OC
• InChI: InChI=1S/C26H32F3N5O4S/c1-33(2)13-11-30-24(35)20-9-7-18(38-20)16-39-25-31-22(26(27,28)29)15-23(32-25)34(3)12-10-17-6-8-19(36-4)21(14-17)37-5/h6-9,14-15H,10-13,16H2,1-5H3,(H,30,35)
• InChIKey: FCCZSANZAUETJL-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 92.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.63
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide?

The IUPAC name of 5-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide (CID 46143820) is 5-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide.

What is the SMILES notation for 5-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide?

The canonical SMILES for 5-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide is COc1ccc(CCN(C)c2cc(C(F)(F)F)nc(SCc3ccc(C(=O)NCCN(C)C)o3)n2)cc1OC.

What is the InChIKey of 5-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide?

The InChIKey is FCCZSANZAUETJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N5O4S/c1-33(2)13-11-30-24(35)20-9-7-18(38-20)16-39-25-31-22(26(27,28)29)15-23(32-25)34(3)12-10-17-6-8-19(36-4)21(14-17)37-5/h6-9,14-15H,10-13,16H2,1-5H3,(H,30,35).

What are the key properties of 5-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide?

5-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide has a molecular weight of 567.63 g/mol, XLogP of 4.37, 13 rotatable bonds, 1 hydrogen bond donors, and 9 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]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide is sourced from PubChem (CID 46143820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).