6-methyl-4-(2-octoxyphenyl)-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

C26H33N3O2S — CID 17386085

About 6-methyl-4-(2-octoxyphenyl)-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

6-methyl-4-(2-octoxyphenyl)-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 17386085) has the molecular formula C26H33N3O2S and a molecular weight of 451.64 g/mol. Its IUPAC name is 6-methyl-4-(2-octoxyphenyl)-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 6-methyl-4-(2-octoxyphenyl)-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
• PubChem CID: 17386085
• Molecular Formula: C26H33N3O2S
• Molecular Weight: 451.64 g/mol
• Exact Mass: 451.23
• IUPAC Name: 6-methyl-4-(2-octoxyphenyl)-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
• SMILES: CCCCCCCCOc1ccccc1C1NC(=S)NC(C)=C1C(=O)Nc1ccccc1
• InChI: InChI=1S/C26H33N3O2S/c1-3-4-5-6-7-13-18-31-22-17-12-11-16-21(22)24-23(19(2)27-26(32)29-24)25(30)28-20-14-9-8-10-15-20/h8-12,14-17,24H,3-7,13,18H2,1-2H3,(H,28,30)(H2,27,29,32)
• InChIKey: QHDDYDOTMXWYBD-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 62.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.64
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-(2-octoxyphenyl)-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?

The IUPAC name of 6-methyl-4-(2-octoxyphenyl)-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 17386085) is 6-methyl-4-(2-octoxyphenyl)-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

What is the SMILES notation for 6-methyl-4-(2-octoxyphenyl)-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?

The canonical SMILES for 6-methyl-4-(2-octoxyphenyl)-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is CCCCCCCCOc1ccccc1C1NC(=S)NC(C)=C1C(=O)Nc1ccccc1.

What is the InChIKey of 6-methyl-4-(2-octoxyphenyl)-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?

The InChIKey is QHDDYDOTMXWYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2S/c1-3-4-5-6-7-13-18-31-22-17-12-11-16-21(22)24-23(19(2)27-26(32)29-24)25(30)28-20-14-9-8-10-15-20/h8-12,14-17,24H,3-7,13,18H2,1-2H3,(H,28,30)(H2,27,29,32).

What are the key properties of 6-methyl-4-(2-octoxyphenyl)-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?

6-methyl-4-(2-octoxyphenyl)-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 451.64 g/mol, XLogP of 5.86, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-4-(2-octoxyphenyl)-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 17386085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).