3-[[4,5-dimethyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide

C31H39N5OS — CID 42831433

About 3-[[4,5-dimethyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide

3-[[4,5-dimethyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide (PubChem CID 42831433) has the molecular formula C31H39N5OS and a molecular weight of 529.75 g/mol. Its IUPAC name is 3-[[4,5-dimethyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

• Compound Name: 3-[[4,5-dimethyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
• PubChem CID: 42831433
• Molecular Formula: C31H39N5OS
• Molecular Weight: 529.75 g/mol
• Exact Mass: 529.29
• IUPAC Name: 3-[[4,5-dimethyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
• SMILES: Cc1nc(SCc2cccc(C(=O)NCC(C)C)c2)nc(N2CCN(C/C=C/c3ccccc3)CC2)c1C
• InChI: InChI=1S/C31H39N5OS/c1-23(2)21-32-30(37)28-14-8-12-27(20-28)22-38-31-33-25(4)24(3)29(34-31)36-18-16-35(17-19-36)15-9-13-26-10-6-5-7-11-26/h5-14,20,23H,15-19,21-22H2,1-4H3,(H,32,37)/b13-9+
• InChIKey: YFESNWDWXMCFHQ-UKTHLTGXSA-N
• XLogP: 5.61
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.75
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[4,5-dimethyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide?

The IUPAC name of 3-[[4,5-dimethyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide (CID 42831433) is 3-[[4,5-dimethyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide.

What is the SMILES notation for 3-[[4,5-dimethyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide?

The canonical SMILES for 3-[[4,5-dimethyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide is Cc1nc(SCc2cccc(C(=O)NCC(C)C)c2)nc(N2CCN(C/C=C/c3ccccc3)CC2)c1C.

What is the InChIKey of 3-[[4,5-dimethyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide?

The InChIKey is YFESNWDWXMCFHQ-UKTHLTGXSA-N. The full InChI is InChI=1S/C31H39N5OS/c1-23(2)21-32-30(37)28-14-8-12-27(20-28)22-38-31-33-25(4)24(3)29(34-31)36-18-16-35(17-19-36)15-9-13-26-10-6-5-7-11-26/h5-14,20,23H,15-19,21-22H2,1-4H3,(H,32,37)/b13-9+.

What are the key properties of 3-[[4,5-dimethyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide?

3-[[4,5-dimethyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide has a molecular weight of 529.75 g/mol, XLogP of 5.61, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4,5-dimethyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 42831433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).