4-[[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide

C32H33Cl2N5O3S — CID 4613050

About 4-[[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide

4-[[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide (PubChem CID 4613050) has the molecular formula C32H33Cl2N5O3S and a molecular weight of 638.62 g/mol. Its IUPAC name is 4-[[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
• PubChem CID: 4613050
• Molecular Formula: C32H33Cl2N5O3S
• Molecular Weight: 638.62 g/mol
• Exact Mass: 637.17
• IUPAC Name: 4-[[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
• SMILES: COc1ccc(CCNC(=O)c2ccc(CSc3nc(Cl)cc(N4CCN(c5ccc(Cl)cc5)CC4)n3)cc2)cc1OC
• InChI: InChI=1S/C32H33Cl2N5O3S/c1-41-27-12-5-22(19-28(27)42-2)13-14-35-31(40)24-6-3-23(4-7-24)21-43-32-36-29(34)20-30(37-32)39-17-15-38(16-18-39)26-10-8-25(33)9-11-26/h3-12,19-20H,13-18,21H2,1-2H3,(H,35,40)
• InChIKey: OUTIJPPBXMAMHR-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.62
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide?

The IUPAC name of 4-[[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide (CID 4613050) is 4-[[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide.

What is the SMILES notation for 4-[[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide?

The canonical SMILES for 4-[[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide is COc1ccc(CCNC(=O)c2ccc(CSc3nc(Cl)cc(N4CCN(c5ccc(Cl)cc5)CC4)n3)cc2)cc1OC.

What is the InChIKey of 4-[[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide?

The InChIKey is OUTIJPPBXMAMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33Cl2N5O3S/c1-41-27-12-5-22(19-28(27)42-2)13-14-35-31(40)24-6-3-23(4-7-24)21-43-32-36-29(34)20-30(37-32)39-17-15-38(16-18-39)26-10-8-25(33)9-11-26/h3-12,19-20H,13-18,21H2,1-2H3,(H,35,40).

What are the key properties of 4-[[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide?

4-[[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide has a molecular weight of 638.62 g/mol, XLogP of 6.39, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide is sourced from PubChem (CID 4613050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).