4-[6-chloro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide

C25H34ClN7O3S — CID 42761603

About 4-[6-chloro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide

4-[6-chloro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide (PubChem CID 42761603) has the molecular formula C25H34ClN7O3S and a molecular weight of 548.11 g/mol. Its IUPAC name is 4-[6-chloro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[6-chloro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide
• PubChem CID: 42761603
• Molecular Formula: C25H34ClN7O3S
• Molecular Weight: 548.11 g/mol
• Exact Mass: 547.21
• IUPAC Name: 4-[6-chloro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide
• SMILES: CCNC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)N3CCN(c4ccc(OC)cc4)CC3)n2)CC1C
• InChI: InChI=1S/C25H34ClN7O3S/c1-4-27-25(35)33-14-13-32(16-18(33)2)22-15-21(26)28-24(29-22)37-17-23(34)31-11-9-30(10-12-31)19-5-7-20(36-3)8-6-19/h5-8,15,18H,4,9-14,16-17H2,1-3H3,(H,27,35)
• InChIKey: BEVKKNQXMMROAP-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 94.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.11
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide?

The IUPAC name of 4-[6-chloro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide (CID 42761603) is 4-[6-chloro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide.

What is the SMILES notation for 4-[6-chloro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide?

The canonical SMILES for 4-[6-chloro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide is CCNC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)N3CCN(c4ccc(OC)cc4)CC3)n2)CC1C.

What is the InChIKey of 4-[6-chloro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide?

The InChIKey is BEVKKNQXMMROAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN7O3S/c1-4-27-25(35)33-14-13-32(16-18(33)2)22-15-21(26)28-24(29-22)37-17-23(34)31-11-9-30(10-12-31)19-5-7-20(36-3)8-6-19/h5-8,15,18H,4,9-14,16-17H2,1-3H3,(H,27,35).

What are the key properties of 4-[6-chloro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide?

4-[6-chloro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide has a molecular weight of 548.11 g/mol, XLogP of 2.82, 7 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-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 42761603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).