3-O-ethyl 5-O-methyl 2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methoxymethyl]-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

C24H24Cl3N3O5S — CID 88699194

About 3-O-ethyl 5-O-methyl 2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methoxymethyl]-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

3-O-ethyl 5-O-methyl 2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methoxymethyl]-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 88699194) has the molecular formula C24H24Cl3N3O5S and a molecular weight of 572.90 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl 2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methoxymethyl]-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-ethyl 5-O-methyl 2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methoxymethyl]-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 88699194
• Molecular Formula: C24H24Cl3N3O5S
• Molecular Weight: 572.90 g/mol
• Exact Mass: 571.05
• IUPAC Name: 3-O-ethyl 5-O-methyl 2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methoxymethyl]-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1=C(COCc2cc(Cl)nc(SC)n2)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
• InChI: InChI=1S/C24H24Cl3N3O5S/c1-5-35-23(32)20-16(11-34-10-13-9-17(26)30-24(29-13)36-4)28-12(2)18(22(31)33-3)19(20)14-7-6-8-15(25)21(14)27/h6-9,19,28H,5,10-11H2,1-4H3
• InChIKey: XFOZLSDFHISUMQ-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 99.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.90
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-methyl 2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methoxymethyl]-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 3-O-ethyl 5-O-methyl 2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methoxymethyl]-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 88699194) is 3-O-ethyl 5-O-methyl 2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methoxymethyl]-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 3-O-ethyl 5-O-methyl 2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methoxymethyl]-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 3-O-ethyl 5-O-methyl 2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methoxymethyl]-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(COCc2cc(Cl)nc(SC)n2)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl.

What is the InChIKey of 3-O-ethyl 5-O-methyl 2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methoxymethyl]-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is XFOZLSDFHISUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl3N3O5S/c1-5-35-23(32)20-16(11-34-10-13-9-17(26)30-24(29-13)36-4)28-12(2)18(22(31)33-3)19(20)14-7-6-8-15(25)21(14)27/h6-9,19,28H,5,10-11H2,1-4H3.

What are the key properties of 3-O-ethyl 5-O-methyl 2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methoxymethyl]-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

3-O-ethyl 5-O-methyl 2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methoxymethyl]-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 572.90 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-ethyl 5-O-methyl 2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methoxymethyl]-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 88699194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).