bis(2-methylpropyl) 4-(4,5-dichloro-1H-imidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C20H27Cl2N3O4 — CID 11123133

IUPACbis(2-methylpropyl) 4-(4,5-dichloro-1H-imidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2nc(Cl)c(Cl)[nH]2)C(C(=O)OCC(C)C)=C(C)N1
InChIInChI=1S/C20H27Cl2N3O4/c1-9(2)7-28-19(26)13-11(5)23-12(6)14(20(27)29-8-10(3)4)15(13)18-24-16(21)17(22)25-18/h9-10,15,23H,7-8H2,1-6H3,(H,24,25)
InChIKeyXIUUTRVSECYGGY-UHFFFAOYSA-N
MW444.36 g/mol
LogP4.35
Rot. Bonds7

About bis(2-methylpropyl) 4-(4,5-dichloro-1H-imidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

bis(2-methylpropyl) 4-(4,5-dichloro-1H-imidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 11123133) has the molecular formula C20H27Cl2N3O4 and a molecular weight of 444.36 g/mol. Its IUPAC name is bis(2-methylpropyl) 4-(4,5-dichloro-1H-imidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylpropyl) 4-(4,5-dichloro-1H-imidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID11123133
Molecular FormulaC20H27Cl2N3O4
Molecular Weight444.36 g/mol
Exact Mass443.14
IUPAC Namebis(2-methylpropyl) 4-(4,5-dichloro-1H-imidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2nc(Cl)c(Cl)[nH]2)C(C(=O)OCC(C)C)=C(C)N1
InChIInChI=1S/C20H27Cl2N3O4/c1-9(2)7-28-19(26)13-11(5)23-12(6)14(20(27)29-8-10(3)4)15(13)18-24-16(21)17(22)25-18/h9-10,15,23H,7-8H2,1-6H3,(H,24,25)
InChIKeyXIUUTRVSECYGGY-UHFFFAOYSA-N
XLogP4.35
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.36
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze bis(2-methylpropyl) 4-(4,5-dichloro-1H-imidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 4-(4,5-dichloro-1H-imidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of bis(2-methylpropyl) 4-(4,5-dichloro-1H-imidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 11123133) is bis(2-methylpropyl) 4-(4,5-dichloro-1H-imidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for bis(2-methylpropyl) 4-(4,5-dichloro-1H-imidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for bis(2-methylpropyl) 4-(4,5-dichloro-1H-imidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OCC(C)C)C(c2nc(Cl)c(Cl)[nH]2)C(C(=O)OCC(C)C)=C(C)N1.
What is the InChIKey of bis(2-methylpropyl) 4-(4,5-dichloro-1H-imidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is XIUUTRVSECYGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27Cl2N3O4/c1-9(2)7-28-19(26)13-11(5)23-12(6)14(20(27)29-8-10(3)4)15(13)18-24-16(21)17(22)25-18/h9-10,15,23H,7-8H2,1-6H3,(H,24,25).
What are the key properties of bis(2-methylpropyl) 4-(4,5-dichloro-1H-imidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
bis(2-methylpropyl) 4-(4,5-dichloro-1H-imidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 444.36 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 4-(4,5-dichloro-1H-imidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 11123133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).