3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide

C30H31ClN6OS — CID 42824647

About 3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide

3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 42824647) has the molecular formula C30H31ClN6OS and a molecular weight of 559.14 g/mol. Its IUPAC name is 3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 42824647
• Molecular Formula: C30H31ClN6OS
• Molecular Weight: 559.14 g/mol
• Exact Mass: 558.20
• IUPAC Name: 3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide
• SMILES: CCc1cc(N2CCN(c3ccccc3Cl)CC2)nc(SCc2cccc(C(=O)NCc3cccnc3)c2)n1
• InChI: InChI=1S/C30H31ClN6OS/c1-2-25-18-28(37-15-13-36(14-16-37)27-11-4-3-10-26(27)31)35-30(34-25)39-21-22-7-5-9-24(17-22)29(38)33-20-23-8-6-12-32-19-23/h3-12,17-19H,2,13-16,20-21H2,1H3,(H,33,38)
• InChIKey: PFGIDHBCAFDZIB-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 74.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.14
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of 3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide (CID 42824647) is 3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for 3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for 3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide is CCc1cc(N2CCN(c3ccccc3Cl)CC2)nc(SCc2cccc(C(=O)NCc3cccnc3)c2)n1.

What is the InChIKey of 3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is PFGIDHBCAFDZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN6OS/c1-2-25-18-28(37-15-13-36(14-16-37)27-11-4-3-10-26(27)31)35-30(34-25)39-21-22-7-5-9-24(17-22)29(38)33-20-23-8-6-12-32-19-23/h3-12,17-19H,2,13-16,20-21H2,1H3,(H,33,38).

What are the key properties of 3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide?

3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 559.14 g/mol, XLogP of 5.64, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 42824647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).