2-[[4-(benzhydryloxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide

C32H27N3O4S — CID 142771739

About 2-[[4-(benzhydryloxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide

2-[[4-(benzhydryloxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide (PubChem CID 142771739) has the molecular formula C32H27N3O4S and a molecular weight of 549.65 g/mol. Its IUPAC name is 2-[[4-(benzhydryloxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-(benzhydryloxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
• PubChem CID: 142771739
• Molecular Formula: C32H27N3O4S
• Molecular Weight: 549.65 g/mol
• Exact Mass: 549.17
• IUPAC Name: 2-[[4-(benzhydryloxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
• SMILES: O=C(CSc1nc(COC(c2ccccc2)c2ccccc2)cc(=O)[nH]1)Nc1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C32H27N3O4S/c36-29-20-26(21-38-31(23-10-4-1-5-11-23)24-12-6-2-7-13-24)34-32(35-29)40-22-30(37)33-25-16-18-28(19-17-25)39-27-14-8-3-9-15-27/h1-20,31H,21-22H2,(H,33,37)(H,34,35,36)
• InChIKey: RZVHORNQRYVKDM-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 93.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.65
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(benzhydryloxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide?

The IUPAC name of 2-[[4-(benzhydryloxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide (CID 142771739) is 2-[[4-(benzhydryloxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide.

What is the SMILES notation for 2-[[4-(benzhydryloxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide?

The canonical SMILES for 2-[[4-(benzhydryloxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide is O=C(CSc1nc(COC(c2ccccc2)c2ccccc2)cc(=O)[nH]1)Nc1ccc(Oc2ccccc2)cc1.

What is the InChIKey of 2-[[4-(benzhydryloxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide?

The InChIKey is RZVHORNQRYVKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N3O4S/c36-29-20-26(21-38-31(23-10-4-1-5-11-23)24-12-6-2-7-13-24)34-32(35-29)40-22-30(37)33-25-16-18-28(19-17-25)39-27-14-8-3-9-15-27/h1-20,31H,21-22H2,(H,33,37)(H,34,35,36).

What are the key properties of 2-[[4-(benzhydryloxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide?

2-[[4-(benzhydryloxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide has a molecular weight of 549.65 g/mol, XLogP of 6.60, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(benzhydryloxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide is sourced from PubChem (CID 142771739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).