5-benzyl-6-(methoxymethyl)-3-methyl-2-[4-[4-(4-nitrophenyl)piperazin-1-yl]-4-oxobutyl]sulfanylpyrimidin-4-one

C28H33N5O5S — CID 5227109

About 5-benzyl-6-(methoxymethyl)-3-methyl-2-[4-[4-(4-nitrophenyl)piperazin-1-yl]-4-oxobutyl]sulfanylpyrimidin-4-one

5-benzyl-6-(methoxymethyl)-3-methyl-2-[4-[4-(4-nitrophenyl)piperazin-1-yl]-4-oxobutyl]sulfanylpyrimidin-4-one (PubChem CID 5227109) has the molecular formula C28H33N5O5S and a molecular weight of 551.67 g/mol. Its IUPAC name is 5-benzyl-6-(methoxymethyl)-3-methyl-2-[4-[4-(4-nitrophenyl)piperazin-1-yl]-4-oxobutyl]sulfanylpyrimidin-4-one.

Molecular Properties

• Compound Name: 5-benzyl-6-(methoxymethyl)-3-methyl-2-[4-[4-(4-nitrophenyl)piperazin-1-yl]-4-oxobutyl]sulfanylpyrimidin-4-one
• PubChem CID: 5227109
• Molecular Formula: C28H33N5O5S
• Molecular Weight: 551.67 g/mol
• Exact Mass: 551.22
• IUPAC Name: 5-benzyl-6-(methoxymethyl)-3-methyl-2-[4-[4-(4-nitrophenyl)piperazin-1-yl]-4-oxobutyl]sulfanylpyrimidin-4-one
• SMILES: COCc1nc(SCCCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n(C)c(=O)c1Cc1ccccc1
• InChI: InChI=1S/C28H33N5O5S/c1-30-27(35)24(19-21-7-4-3-5-8-21)25(20-38-2)29-28(30)39-18-6-9-26(34)32-16-14-31(15-17-32)22-10-12-23(13-11-22)33(36)37/h3-5,7-8,10-13H,6,9,14-20H2,1-2H3
• InChIKey: GPFKFLVDKBKNOU-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 110.81 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.67
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-6-(methoxymethyl)-3-methyl-2-[4-[4-(4-nitrophenyl)piperazin-1-yl]-4-oxobutyl]sulfanylpyrimidin-4-one?

The IUPAC name of 5-benzyl-6-(methoxymethyl)-3-methyl-2-[4-[4-(4-nitrophenyl)piperazin-1-yl]-4-oxobutyl]sulfanylpyrimidin-4-one (CID 5227109) is 5-benzyl-6-(methoxymethyl)-3-methyl-2-[4-[4-(4-nitrophenyl)piperazin-1-yl]-4-oxobutyl]sulfanylpyrimidin-4-one.

What is the SMILES notation for 5-benzyl-6-(methoxymethyl)-3-methyl-2-[4-[4-(4-nitrophenyl)piperazin-1-yl]-4-oxobutyl]sulfanylpyrimidin-4-one?

The canonical SMILES for 5-benzyl-6-(methoxymethyl)-3-methyl-2-[4-[4-(4-nitrophenyl)piperazin-1-yl]-4-oxobutyl]sulfanylpyrimidin-4-one is COCc1nc(SCCCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n(C)c(=O)c1Cc1ccccc1.

What is the InChIKey of 5-benzyl-6-(methoxymethyl)-3-methyl-2-[4-[4-(4-nitrophenyl)piperazin-1-yl]-4-oxobutyl]sulfanylpyrimidin-4-one?

The InChIKey is GPFKFLVDKBKNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O5S/c1-30-27(35)24(19-21-7-4-3-5-8-21)25(20-38-2)29-28(30)39-18-6-9-26(34)32-16-14-31(15-17-32)22-10-12-23(13-11-22)33(36)37/h3-5,7-8,10-13H,6,9,14-20H2,1-2H3.

What are the key properties of 5-benzyl-6-(methoxymethyl)-3-methyl-2-[4-[4-(4-nitrophenyl)piperazin-1-yl]-4-oxobutyl]sulfanylpyrimidin-4-one?

5-benzyl-6-(methoxymethyl)-3-methyl-2-[4-[4-(4-nitrophenyl)piperazin-1-yl]-4-oxobutyl]sulfanylpyrimidin-4-one has a molecular weight of 551.67 g/mol, XLogP of 3.65, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-6-(methoxymethyl)-3-methyl-2-[4-[4-(4-nitrophenyl)piperazin-1-yl]-4-oxobutyl]sulfanylpyrimidin-4-one is sourced from PubChem (CID 5227109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).