5-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)furan-2-carboxamide

C27H30N4O5S — CID 42825146

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

5-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)furan-2-carboxamide (PubChem CID 42825146) has the molecular formula C27H30N4O5S and a molecular weight of 522.63 g/mol. Its IUPAC name is 5-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)furan-2-carboxamide
• PubChem CID: 42825146
• Molecular Formula: C27H30N4O5S
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.19
• IUPAC Name: 5-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)furan-2-carboxamide
• SMILES: COc1ccc(CCN(C)c2cc(C)nc(SCc3ccc(C(=O)NCc4ccco4)o3)n2)cc1OC
• InChI: InChI=1S/C27H30N4O5S/c1-18-14-25(31(2)12-11-19-7-9-22(33-3)24(15-19)34-4)30-27(29-18)37-17-21-8-10-23(36-21)26(32)28-16-20-6-5-13-35-20/h5-10,13-15H,11-12,16-17H2,1-4H3,(H,28,32)
• InChIKey: PRHUXDWQMGKROH-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 102.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	4.89
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-methylpyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)furan-2-carboxamide?

The IUPAC name of 5-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)furan-2-carboxamide (CID 42825146) is 5-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)furan-2-carboxamide.

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

The canonical SMILES for 5-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)furan-2-carboxamide is COc1ccc(CCN(C)c2cc(C)nc(SCc3ccc(C(=O)NCc4ccco4)o3)n2)cc1OC.

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

The InChIKey is PRHUXDWQMGKROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O5S/c1-18-14-25(31(2)12-11-19-7-9-22(33-3)24(15-19)34-4)30-27(29-18)37-17-21-8-10-23(36-21)26(32)28-16-20-6-5-13-35-20/h5-10,13-15H,11-12,16-17H2,1-4H3,(H,28,32).

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

5-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)furan-2-carboxamide has a molecular weight of 522.63 g/mol, XLogP of 4.89, 12 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-methylpyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)furan-2-carboxamide is sourced from PubChem (CID 42825146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).