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

C25H28N2O6S — CID 41462725

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

methyl (6R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3-methoxy-2-propan-2-yloxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 41462725) has the molecular formula C25H28N2O6S and a molecular weight of 484.57 g/mol. Its IUPAC name is methyl (6R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3-methoxy-2-propan-2-yloxyphenyl)-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-(3-methoxy-2-propan-2-yloxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 41462725
• Molecular Formula: C25H28N2O6S
• Molecular Weight: 484.57 g/mol
• Exact Mass: 484.17
• IUPAC Name: methyl (6R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3-methoxy-2-propan-2-yloxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@@H]1c1cccc(OC)c1OC(C)C
• InChI: InChI=1S/C25H28N2O6S/c1-14(2)33-23-17(7-6-8-19(23)29-4)22-21(24(28)30-5)15(3)27(25(34)26-22)16-9-10-18-20(13-16)32-12-11-31-18/h6-10,13-14,22H,11-12H2,1-5H3,(H,26,34)/t22-/m1/s1
• InChIKey: UTFMXUZXLHNOIC-JOCHJYFZSA-N
• XLogP: 4.14
• TPSA: 78.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.57
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(3-methoxy-2-propan-2-yloxyphenyl)-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-(3-methoxy-2-propan-2-yloxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 41462725) is methyl (6R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3-methoxy-2-propan-2-yloxyphenyl)-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-(3-methoxy-2-propan-2-yloxyphenyl)-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-(3-methoxy-2-propan-2-yloxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@@H]1c1cccc(OC)c1OC(C)C.

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

The InChIKey is UTFMXUZXLHNOIC-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H28N2O6S/c1-14(2)33-23-17(7-6-8-19(23)29-4)22-21(24(28)30-5)15(3)27(25(34)26-22)16-9-10-18-20(13-16)32-12-11-31-18/h6-10,13-14,22H,11-12H2,1-5H3,(H,26,34)/t22-/m1/s1.

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

methyl (6R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3-methoxy-2-propan-2-yloxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 484.57 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3-methoxy-2-propan-2-yloxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 41462725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).