1-[4-[4-[[4-(methoxymethyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone

C31H38N6O4S — CID 46146090

About 1-[4-[4-[[4-(methoxymethyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone

1-[4-[4-[[4-(methoxymethyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone (PubChem CID 46146090) has the molecular formula C31H38N6O4S and a molecular weight of 590.75 g/mol. Its IUPAC name is 1-[4-[4-[[4-(methoxymethyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[[4-(methoxymethyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
• PubChem CID: 46146090
• Molecular Formula: C31H38N6O4S
• Molecular Weight: 590.75 g/mol
• Exact Mass: 590.27
• IUPAC Name: 1-[4-[4-[[4-(methoxymethyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
• SMILES: COCc1cc(N2CCN(c3ccc(OC)cc3)CC2)nc(SCc2ccc(C(=O)N3CCN(C(C)=O)CC3)cc2)n1
• InChI: InChI=1S/C31H38N6O4S/c1-23(38)34-12-18-37(19-13-34)30(39)25-6-4-24(5-7-25)22-42-31-32-26(21-40-2)20-29(33-31)36-16-14-35(15-17-36)27-8-10-28(41-3)11-9-27/h4-11,20H,12-19,21-22H2,1-3H3
• InChIKey: MLTNJWWAHKKFTI-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 91.34 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.75
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-(methoxymethyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[4-[[4-(methoxymethyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone (CID 46146090) is 1-[4-[4-[[4-(methoxymethyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[4-[[4-(methoxymethyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[4-[[4-(methoxymethyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone is COCc1cc(N2CCN(c3ccc(OC)cc3)CC2)nc(SCc2ccc(C(=O)N3CCN(C(C)=O)CC3)cc2)n1.

What is the InChIKey of 1-[4-[4-[[4-(methoxymethyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone?

The InChIKey is MLTNJWWAHKKFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O4S/c1-23(38)34-12-18-37(19-13-34)30(39)25-6-4-24(5-7-25)22-42-31-32-26(21-40-2)20-29(33-31)36-16-14-35(15-17-36)27-8-10-28(41-3)11-9-27/h4-11,20H,12-19,21-22H2,1-3H3.

What are the key properties of 1-[4-[4-[[4-(methoxymethyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone?

1-[4-[4-[[4-(methoxymethyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone has a molecular weight of 590.75 g/mol, XLogP of 3.55, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[4-(methoxymethyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 46146090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).