4-[6-chloro-2-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide

C31H38ClN7O3S — CID 42761668

About 4-[6-chloro-2-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide

4-[6-chloro-2-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide (PubChem CID 42761668) has the molecular formula C31H38ClN7O3S and a molecular weight of 624.21 g/mol. Its IUPAC name is 4-[6-chloro-2-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[6-chloro-2-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide
• PubChem CID: 42761668
• Molecular Formula: C31H38ClN7O3S
• Molecular Weight: 624.21 g/mol
• Exact Mass: 623.24
• IUPAC Name: 4-[6-chloro-2-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide
• SMILES: CCOc1ccccc1N1CCN(C(=O)CSc2nc(Cl)cc(N3CCN(C(=O)Nc4cccc(C)c4)C(C)C3)n2)CC1
• InChI: InChI=1S/C31H38ClN7O3S/c1-4-42-26-11-6-5-10-25(26)36-12-14-37(15-13-36)29(40)21-43-30-34-27(32)19-28(35-30)38-16-17-39(23(3)20-38)31(41)33-24-9-7-8-22(2)18-24/h5-11,18-19,23H,4,12-17,20-21H2,1-3H3,(H,33,41)
• InChIKey: YBEMEHOBAYFUBK-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 94.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.21
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-2-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide?

The IUPAC name of 4-[6-chloro-2-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide (CID 42761668) is 4-[6-chloro-2-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide.

What is the SMILES notation for 4-[6-chloro-2-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide?

The canonical SMILES for 4-[6-chloro-2-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide is CCOc1ccccc1N1CCN(C(=O)CSc2nc(Cl)cc(N3CCN(C(=O)Nc4cccc(C)c4)C(C)C3)n2)CC1.

What is the InChIKey of 4-[6-chloro-2-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide?

The InChIKey is YBEMEHOBAYFUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN7O3S/c1-4-42-26-11-6-5-10-25(26)36-12-14-37(15-13-36)29(40)21-43-30-34-27(32)19-28(35-30)38-16-17-39(23(3)20-38)31(41)33-24-9-7-8-22(2)18-24/h5-11,18-19,23H,4,12-17,20-21H2,1-3H3,(H,33,41).

What are the key properties of 4-[6-chloro-2-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide?

4-[6-chloro-2-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide has a molecular weight of 624.21 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-2-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 42761668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).