1-[4-[3-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone

C30H37N5O4S — CID 46146031

About 1-[4-[3-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone

1-[4-[3-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone (PubChem CID 46146031) has the molecular formula C30H37N5O4S and a molecular weight of 563.72 g/mol. Its IUPAC name is 1-[4-[3-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[3-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
• PubChem CID: 46146031
• Molecular Formula: C30H37N5O4S
• Molecular Weight: 563.72 g/mol
• Exact Mass: 563.26
• IUPAC Name: 1-[4-[3-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
• SMILES: COc1ccc(CCN(C)c2cc(C)nc(SCc3cccc(C(=O)N4CCN(C(C)=O)CC4)c3)n2)cc1OC
• InChI: InChI=1S/C30H37N5O4S/c1-21-17-28(33(3)12-11-23-9-10-26(38-4)27(19-23)39-5)32-30(31-21)40-20-24-7-6-8-25(18-24)29(37)35-15-13-34(14-16-35)22(2)36/h6-10,17-19H,11-16,20H2,1-5H3
• InChIKey: XQVAEHXHYGQOJW-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 88.10 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.72
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[3-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone (CID 46146031) is 1-[4-[3-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[3-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[3-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone is COc1ccc(CCN(C)c2cc(C)nc(SCc3cccc(C(=O)N4CCN(C(C)=O)CC4)c3)n2)cc1OC.

What is the InChIKey of 1-[4-[3-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone?

The InChIKey is XQVAEHXHYGQOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O4S/c1-21-17-28(33(3)12-11-23-9-10-26(38-4)27(19-23)39-5)32-30(31-21)40-20-24-7-6-8-25(18-24)29(37)35-15-13-34(14-16-35)22(2)36/h6-10,17-19H,11-16,20H2,1-5H3.

What are the key properties of 1-[4-[3-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone?

1-[4-[3-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone has a molecular weight of 563.72 g/mol, XLogP of 4.08, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 46146031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).