2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanyl-N-[(2S)-4-phenylbutan-2-yl]acetamide

C27H33N5O2S — CID 95093421

About 2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanyl-N-[(2S)-4-phenylbutan-2-yl]acetamide

2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanyl-N-[(2S)-4-phenylbutan-2-yl]acetamide (PubChem CID 95093421) has the molecular formula C27H33N5O2S and a molecular weight of 491.66 g/mol. Its IUPAC name is 2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanyl-N-[(2S)-4-phenylbutan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanyl-N-[(2S)-4-phenylbutan-2-yl]acetamide
• PubChem CID: 95093421
• Molecular Formula: C27H33N5O2S
• Molecular Weight: 491.66 g/mol
• Exact Mass: 491.24
• IUPAC Name: 2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanyl-N-[(2S)-4-phenylbutan-2-yl]acetamide
• SMILES: COc1ccccc1N1CCN(c2cc(SCC(=O)N[C@@H](C)CCc3ccccc3)ncn2)CC1
• InChI: InChI=1S/C27H33N5O2S/c1-21(12-13-22-8-4-3-5-9-22)30-26(33)19-35-27-18-25(28-20-29-27)32-16-14-31(15-17-32)23-10-6-7-11-24(23)34-2/h3-11,18,20-21H,12-17,19H2,1-2H3,(H,30,33)/t21-/m0/s1
• InChIKey: BOZDPIKRMXVMLL-NRFANRHFSA-N
• XLogP: 4.04
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.66
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanyl-N-[(2S)-4-phenylbutan-2-yl]acetamide?

The IUPAC name of 2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanyl-N-[(2S)-4-phenylbutan-2-yl]acetamide (CID 95093421) is 2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanyl-N-[(2S)-4-phenylbutan-2-yl]acetamide.

What is the SMILES notation for 2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanyl-N-[(2S)-4-phenylbutan-2-yl]acetamide?

The canonical SMILES for 2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanyl-N-[(2S)-4-phenylbutan-2-yl]acetamide is COc1ccccc1N1CCN(c2cc(SCC(=O)N[C@@H](C)CCc3ccccc3)ncn2)CC1.

What is the InChIKey of 2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanyl-N-[(2S)-4-phenylbutan-2-yl]acetamide?

The InChIKey is BOZDPIKRMXVMLL-NRFANRHFSA-N. The full InChI is InChI=1S/C27H33N5O2S/c1-21(12-13-22-8-4-3-5-9-22)30-26(33)19-35-27-18-25(28-20-29-27)32-16-14-31(15-17-32)23-10-6-7-11-24(23)34-2/h3-11,18,20-21H,12-17,19H2,1-2H3,(H,30,33)/t21-/m0/s1.

What are the key properties of 2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanyl-N-[(2S)-4-phenylbutan-2-yl]acetamide?

2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanyl-N-[(2S)-4-phenylbutan-2-yl]acetamide has a molecular weight of 491.66 g/mol, XLogP of 4.04, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanyl-N-[(2S)-4-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 95093421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).