1-(4-benzhydrylpiperazin-1-yl)-2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylethanone

C36H39ClN6O2S — CID 42662762

About 1-(4-benzhydrylpiperazin-1-yl)-2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylethanone

1-(4-benzhydrylpiperazin-1-yl)-2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylethanone (PubChem CID 42662762) has the molecular formula C36H39ClN6O2S and a molecular weight of 655.27 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylethanone.

Molecular Properties

• Compound Name: 1-(4-benzhydrylpiperazin-1-yl)-2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylethanone
• PubChem CID: 42662762
• Molecular Formula: C36H39ClN6O2S
• Molecular Weight: 655.27 g/mol
• Exact Mass: 654.25
• IUPAC Name: 1-(4-benzhydrylpiperazin-1-yl)-2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylethanone
• SMILES: Cc1ccc(C(=O)N2CCN(c3cc(Cl)nc(SCC(=O)N4CCN(C(c5ccccc5)c5ccccc5)CC4)n3)CC2C)cc1
• InChI: InChI=1S/C36H39ClN6O2S/c1-26-13-15-30(16-14-26)35(45)43-22-21-42(24-27(43)2)32-23-31(37)38-36(39-32)46-25-33(44)40-17-19-41(20-18-40)34(28-9-5-3-6-10-28)29-11-7-4-8-12-29/h3-16,23,27,34H,17-22,24-25H2,1-2H3
• InChIKey: ZXWJEXUOBHODAY-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 72.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.27
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylethanone?

The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylethanone (CID 42662762) is 1-(4-benzhydrylpiperazin-1-yl)-2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylethanone.

What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylethanone?

The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylethanone is Cc1ccc(C(=O)N2CCN(c3cc(Cl)nc(SCC(=O)N4CCN(C(c5ccccc5)c5ccccc5)CC4)n3)CC2C)cc1.

What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylethanone?

The InChIKey is ZXWJEXUOBHODAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39ClN6O2S/c1-26-13-15-30(16-14-26)35(45)43-22-21-42(24-27(43)2)32-23-31(37)38-36(39-32)46-25-33(44)40-17-19-41(20-18-40)34(28-9-5-3-6-10-28)29-11-7-4-8-12-29/h3-16,23,27,34H,17-22,24-25H2,1-2H3.

What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylethanone?

1-(4-benzhydrylpiperazin-1-yl)-2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylethanone has a molecular weight of 655.27 g/mol, XLogP of 5.82, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzhydrylpiperazin-1-yl)-2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylethanone is sourced from PubChem (CID 42662762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).