methyl (6R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2,5-dimethylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C23H24N2O4S — CID 25328481

About methyl (6R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2,5-dimethylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

methyl (6R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2,5-dimethylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 25328481) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is methyl (6R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2,5-dimethylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (6R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2,5-dimethylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 25328481
• Molecular Formula: C23H24N2O4S
• Molecular Weight: 424.52 g/mol
• Exact Mass: 424.15
• IUPAC Name: methyl (6R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2,5-dimethylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@@H]1c1cc(C)ccc1C
• InChI: InChI=1S/C23H24N2O4S/c1-13-5-6-14(2)17(11-13)21-20(22(26)27-4)15(3)25(23(30)24-21)16-7-8-18-19(12-16)29-10-9-28-18/h5-8,11-12,21H,9-10H2,1-4H3,(H,24,30)/t21-/m1/s1
• InChIKey: GXWVCPLQJBCDMN-OAQYLSRUSA-N
• XLogP: 3.96
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.52
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2,5-dimethylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl (6R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2,5-dimethylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 25328481) is methyl (6R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2,5-dimethylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for methyl (6R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2,5-dimethylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methyl (6R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2,5-dimethylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@@H]1c1cc(C)ccc1C.

What is the InChIKey of methyl (6R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2,5-dimethylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is GXWVCPLQJBCDMN-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-13-5-6-14(2)17(11-13)21-20(22(26)27-4)15(3)25(23(30)24-21)16-7-8-18-19(12-16)29-10-9-28-18/h5-8,11-12,21H,9-10H2,1-4H3,(H,24,30)/t21-/m1/s1.

What are the key properties of methyl (6R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2,5-dimethylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

methyl (6R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2,5-dimethylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 424.52 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2,5-dimethylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 25328481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).