N-(2-methoxyethyl)-4-[[4-(methoxymethyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide

C28H35N5O4S — CID 46146084

About N-(2-methoxyethyl)-4-[[4-(methoxymethyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide

N-(2-methoxyethyl)-4-[[4-(methoxymethyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide (PubChem CID 46146084) has the molecular formula C28H35N5O4S and a molecular weight of 537.69 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-[[4-(methoxymethyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide.

Molecular Properties

• Compound Name: N-(2-methoxyethyl)-4-[[4-(methoxymethyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide
• PubChem CID: 46146084
• Molecular Formula: C28H35N5O4S
• Molecular Weight: 537.69 g/mol
• Exact Mass: 537.24
• IUPAC Name: N-(2-methoxyethyl)-4-[[4-(methoxymethyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide
• SMILES: COCCNC(=O)c1ccc(CSc2nc(COC)cc(N3CCN(c4ccc(OC)cc4)CC3)n2)cc1
• InChI: InChI=1S/C28H35N5O4S/c1-35-17-12-29-27(34)22-6-4-21(5-7-22)20-38-28-30-23(19-36-2)18-26(31-28)33-15-13-32(14-16-33)24-8-10-25(37-3)11-9-24/h4-11,18H,12-17,19-20H2,1-3H3,(H,29,34)
• InChIKey: MGJWXEPSHFARNQ-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 89.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.69
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(2-methoxyethyl)-4-[[4-(methoxymethyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide (CID 46146084) is N-(2-methoxyethyl)-4-[[4-(methoxymethyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide.

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

The canonical SMILES for N-(2-methoxyethyl)-4-[[4-(methoxymethyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide is COCCNC(=O)c1ccc(CSc2nc(COC)cc(N3CCN(c4ccc(OC)cc4)CC3)n2)cc1.

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

The InChIKey is MGJWXEPSHFARNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O4S/c1-35-17-12-29-27(34)22-6-4-21(5-7-22)20-38-28-30-23(19-36-2)18-26(31-28)33-15-13-32(14-16-33)24-8-10-25(37-3)11-9-24/h4-11,18H,12-17,19-20H2,1-3H3,(H,29,34).

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

N-(2-methoxyethyl)-4-[[4-(methoxymethyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide has a molecular weight of 537.69 g/mol, XLogP of 3.63, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyethyl)-4-[[4-(methoxymethyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 46146084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).