methyl 6-methyl-4-(4-nitrophenyl)-3-[3-(4-phenylpiperidin-1-yl)propylcarbamoyl]-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate

C28H33N5O5S — CID 15435251

About methyl 6-methyl-4-(4-nitrophenyl)-3-[3-(4-phenylpiperidin-1-yl)propylcarbamoyl]-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate

methyl 6-methyl-4-(4-nitrophenyl)-3-[3-(4-phenylpiperidin-1-yl)propylcarbamoyl]-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 15435251) has the molecular formula C28H33N5O5S and a molecular weight of 551.67 g/mol. Its IUPAC name is methyl 6-methyl-4-(4-nitrophenyl)-3-[3-(4-phenylpiperidin-1-yl)propylcarbamoyl]-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 6-methyl-4-(4-nitrophenyl)-3-[3-(4-phenylpiperidin-1-yl)propylcarbamoyl]-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 15435251
• Molecular Formula: C28H33N5O5S
• Molecular Weight: 551.67 g/mol
• Exact Mass: 551.22
• IUPAC Name: methyl 6-methyl-4-(4-nitrophenyl)-3-[3-(4-phenylpiperidin-1-yl)propylcarbamoyl]-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(C)NC(=S)N(C(=O)NCCCN2CCC(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C28H33N5O5S/c1-19-24(26(34)38-2)25(22-9-11-23(12-10-22)33(36)37)32(28(39)30-19)27(35)29-15-6-16-31-17-13-21(14-18-31)20-7-4-3-5-8-20/h3-5,7-12,21,25H,6,13-18H2,1-2H3,(H,29,35)(H,30,39)
• InChIKey: AMXXOCQXHJCNTK-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 117.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.67
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-4-(4-nitrophenyl)-3-[3-(4-phenylpiperidin-1-yl)propylcarbamoyl]-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl 6-methyl-4-(4-nitrophenyl)-3-[3-(4-phenylpiperidin-1-yl)propylcarbamoyl]-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate (CID 15435251) is methyl 6-methyl-4-(4-nitrophenyl)-3-[3-(4-phenylpiperidin-1-yl)propylcarbamoyl]-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for methyl 6-methyl-4-(4-nitrophenyl)-3-[3-(4-phenylpiperidin-1-yl)propylcarbamoyl]-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methyl 6-methyl-4-(4-nitrophenyl)-3-[3-(4-phenylpiperidin-1-yl)propylcarbamoyl]-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(=S)N(C(=O)NCCCN2CCC(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of methyl 6-methyl-4-(4-nitrophenyl)-3-[3-(4-phenylpiperidin-1-yl)propylcarbamoyl]-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate?

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

What are the key properties of methyl 6-methyl-4-(4-nitrophenyl)-3-[3-(4-phenylpiperidin-1-yl)propylcarbamoyl]-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate?

methyl 6-methyl-4-(4-nitrophenyl)-3-[3-(4-phenylpiperidin-1-yl)propylcarbamoyl]-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 551.67 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-methyl-4-(4-nitrophenyl)-3-[3-(4-phenylpiperidin-1-yl)propylcarbamoyl]-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 15435251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).